NP-MRD: Showing NP-Card for 13,13-dimethyltetradecane-1-thiol (NP0205957)

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Record Information

Version

2.0

Created at

2022-09-05 02:00:59 UTC

Updated at

2022-09-05 02:00:59 UTC

NP-MRD ID

NP0205957

Secondary Accession Numbers

None

Natural Product Identification

Common Name

13,13-dimethyltetradecane-1-thiol

Description

T-hexadecanethiol belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. Based on a literature review very few articles have been published on t-hexadecanethiol.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 51 50  0  0  0  0  0  0  0  0999 V2000
    6.2897   -0.0453    0.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9347    0.4852    0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1150    0.7142    1.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2674    1.7598   -0.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4578   -0.5972   -0.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2094   -0.4297   -1.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0098   -0.2326   -0.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7495   -0.1067   -1.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4370    0.1299   -0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6288   -1.0182    0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8143   -0.8563    1.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0706   -0.7529    0.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2461   -0.6162    1.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5170   -0.5321    0.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5191    0.6576   -0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8870    0.6177   -0.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1774    0.7270    0.3654 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0070   -0.7939    1.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7711    0.8585    1.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8202   -0.4489   -0.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6287    1.7132    1.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4475   -0.0943    1.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7883    0.8471    2.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3875    2.3631   -0.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8898    2.3733    0.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9298    1.5261   -1.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2613   -0.8654   -1.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3677   -1.5881   -0.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0181   -1.3914   -1.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2504    0.3355   -2.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9759   -1.0960    0.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0272    0.6822    0.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5938   -1.0680   -1.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8460    0.7168   -2.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3412    0.3125   -1.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2204    1.0502    0.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7124   -1.9445   -0.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3112   -1.1011    1.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8919   -1.7785    1.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6542    0.0190    2.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2165   -1.7028    0.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0032    0.1430   -0.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0979    0.2341    2.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2626   -1.5895    2.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5855   -1.4734    0.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3787   -0.5270    1.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7167    0.5734   -0.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4820    1.5919    0.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9148   -0.3656   -1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9663    1.4746   -1.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6135    1.1094    1.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
M  END


  Mrv1652309052204012D          

 17 16  0  0  0  0            999 V2000
    1.3776    2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5046    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6796    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0205957

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)(C)CCCCCCCCCCCCS

> <INCHI_IDENTIFIER>
InChI=1S/C16H34S/c1-16(2,3)14-12-10-8-6-4-5-7-9-11-13-15-17/h17H,4-15H2,1-3H3

> <INCHI_KEY>
KZIYAWAYDPPPIU-UHFFFAOYSA-N

> <FORMULA>
C16H34S

> <MOLECULAR_WEIGHT>
258.51

> <EXACT_MASS>
258.238122269

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
35.98813004502247

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
13,13-dimethyltetradecane-1-thiol

> <JCHEM_LOGP>
7.089444208333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.200823939772757

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
83.19719999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
13,13-dimethyltetradecane-1-thiol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       2.572   4.565   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.905   5.335   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.675   4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.135   6.668   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.239   6.105   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.573   5.335   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.906   6.105   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.241   6.105   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.575   5.335   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM   17  S   UNK     0      21.243   6.105   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₆H₃₄S

Average Mass

258.5100 Da

Monoisotopic Mass

258.23812 Da

IUPAC Name

13,13-dimethyltetradecane-1-thiol

Traditional Name

13,13-dimethyltetradecane-1-thiol

CAS Registry Number

Not Available

SMILES

CC(C)(C)CCCCCCCCCCCCS

InChI Identifier

InChI=1S/C16H34S/c1-16(2,3)14-12-10-8-6-4-5-7-9-11-13-15-17/h17H,4-15H2,1-3H3

InChI Key

KZIYAWAYDPPPIU-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Thiols

Sub Class

Alkylthiols

Direct Parent

Alkylthiols

Alternative Parents

Hydrocarbon derivatives

Substituents

Alkylthiol
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	7.09	ChemAxon
pKa (Strongest Acidic)	10.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	83.2 m³·mol⁻¹	ChemAxon
Polarizability	35.99 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

104962

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Hexadecanethiol

METLIN ID

Not Available

PubChem Compound

117452

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 13,13-dimethyltetradecane-1-thiol (NP0205957)

MOL for NP0205957 (13,13-dimethyltetradecane-1-thiol)

3D MOL for NP0205957 (13,13-dimethyltetradecane-1-thiol)

3D SDF for NP0205957 (13,13-dimethyltetradecane-1-thiol)

3D-SDF for NP0205957 (13,13-dimethyltetradecane-1-thiol)

PDB for NP0205957 (13,13-dimethyltetradecane-1-thiol)

3D PDB for NP0205957 (13,13-dimethyltetradecane-1-thiol)

SMILES for NP0205957 (13,13-dimethyltetradecane-1-thiol)

INCHI for NP0205957 (13,13-dimethyltetradecane-1-thiol)

Structure for NP0205957 (13,13-dimethyltetradecane-1-thiol)

3D Structure for NP0205957 (13,13-dimethyltetradecane-1-thiol)