NP-MRD: Showing NP-Card for 4,4-dimethyl-1,2,3-trithiolane (NP0007000)

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Record Information

Version

2.0

Created at

2020-12-09 03:54:56 UTC

Updated at

2021-07-15 16:56:23 UTC

NP-MRD ID

NP0007000

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,4-dimethyl-1,2,3-trithiolane

Provided By

NPAtlas

Description

4,4-Dimethyl-1,2,3-trithiolane belongs to the class of organic compounds known as trithiolanes. These are organic compounds containing a six-member aliphatic saturated heterocycle made up of three sulfur atoms and two carbon atoms. 4,4-dimethyl-1,2,3-trithiolane is found in Cytophaga. Based on a literature review very few articles have been published on 4,4-dimethyl-1,2,3-trithiolane.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118373D          

 15 15  0  0  0  0            999 V2000
   -1.3356   -0.3213    0.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1184   -0.1775   -0.0282 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3820    0.7271   -1.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0136    0.2774    0.8600 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4850    0.4391   -0.2196 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3489   -1.4708   -1.2204 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3196   -1.8712   -0.5886 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7282    0.6415    1.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0729   -0.9278    0.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0582   -0.9502    1.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0327    0.2350   -2.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4918    0.8487   -1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1144    1.7045   -1.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7719    1.2778    1.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1663   -0.4322    1.6674 H   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  2  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0007000

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])([H])C1(SSSC1([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C4H8S3/c1-4(2)3-5-7-6-4/h3H2,1-2H3

> <INCHI_KEY>
ULEVNDQGMDVFAX-UHFFFAOYSA-N

> <FORMULA>
C4H8S3

> <MOLECULAR_WEIGHT>
152.29

> <EXACT_MASS>
151.97881378

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
15.302447127111549

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,4-dimethyl-1,2,3-trithiolane

> <ALOGPS_LOGP>
2.21

> <JCHEM_LOGP>
2.1382825553333333

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
39.9902

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,4-dimethyl-1,2,3-trithiolane

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.336  -0.321   0.849  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.118  -0.178  -0.028  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.382   0.727  -1.176  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.014   0.277   0.860  0.00  0.00           C+0
HETATM    5  S   UNK     0       2.485   0.439  -0.220  0.00  0.00           S+0
HETATM    6  S   UNK     0       2.349  -1.471  -1.220  0.00  0.00           S+0
HETATM    7  S   UNK     0       0.320  -1.871  -0.589  0.00  0.00           S+0
HETATM    8  H   UNK     0      -1.728   0.642   1.194  0.00  0.00           H+0
HETATM    9  H   UNK     0      -2.073  -0.928   0.273  0.00  0.00           H+0
HETATM   10  H   UNK     0      -1.058  -0.950   1.726  0.00  0.00           H+0
HETATM   11  H   UNK     0      -0.033   0.235  -2.108  0.00  0.00           H+0
HETATM   12  H   UNK     0      -1.492   0.849  -1.311  0.00  0.00           H+0
HETATM   13  H   UNK     0       0.114   1.704  -1.127  0.00  0.00           H+0
HETATM   14  H   UNK     0       0.772   1.278   1.210  0.00  0.00           H+0
HETATM   15  H   UNK     0       1.166  -0.432   1.667  0.00  0.00           H+0
CONECT    1    2    8    9   10                                             
CONECT    2    1    3    4    7                                             
CONECT    3    2   11   12   13                                             
CONECT    4    2    5   14   15                                             
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    1                                                            
CONECT    9    1                                                            
CONECT   10    1                                                            
CONECT   11    3                                                            
CONECT   12    3                                                            
CONECT   13    3                                                            
CONECT   14    4                                                            
CONECT   15    4                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₄H₈S₃

Average Mass

152.2900 Da

Monoisotopic Mass

151.97881 Da

IUPAC Name

4,4-dimethyl-1,2,3-trithiolane

Traditional Name

4,4-dimethyl-1,2,3-trithiolane

CAS Registry Number

Not Available

SMILES

CC1(C)CSSS1

InChI Identifier

InChI=1S/C4H8S3/c1-4(2)3-5-7-6-4/h3H2,1-2H3

InChI Key

ULEVNDQGMDVFAX-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Cytophaga	NPAtlas	17428096

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as trithiolanes. These are organic compounds containing a six-member aliphatic saturated heterocycle made up of three sulfur atoms and two carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Trithiolanes

Sub Class

Not Available

Direct Parent

Trithiolanes

Alternative Parents

Substituents

Trithiolane
Organic trisulfide
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	2.21	ALOGPS
logP	2.14	ChemAxon
logS	-2.5	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	39.99 m³·mol⁻¹	ChemAxon
Polarizability	15.3 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA013489

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

17597297

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16664240

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 4,4-dimethyl-1,2,3-trithiolane (NP0007000)

MOL for NP0007000 (4,4-dimethyl-1,2,3-trithiolane)

3D MOL for NP0007000 (4,4-dimethyl-1,2,3-trithiolane)

3D SDF for NP0007000 (4,4-dimethyl-1,2,3-trithiolane)

3D-SDF for NP0007000 (4,4-dimethyl-1,2,3-trithiolane)

PDB for NP0007000 (4,4-dimethyl-1,2,3-trithiolane)

3D PDB for NP0007000 (4,4-dimethyl-1,2,3-trithiolane)

SMILES for NP0007000 (4,4-dimethyl-1,2,3-trithiolane)

INCHI for NP0007000 (4,4-dimethyl-1,2,3-trithiolane)

Structure for NP0007000 (4,4-dimethyl-1,2,3-trithiolane)

3D Structure for NP0007000 (4,4-dimethyl-1,2,3-trithiolane)