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Showing NP-Card for (S)-3-Methylthiohexyl hexanoate (NP0335121)

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Record Information
Version2.0
Created at2024-09-10 23:58:44 UTC
Updated at2024-09-10 23:58:44 UTC
NP-MRD IDNP0335121
Secondary Accession NumbersNone
Natural Product Identification
Common Name(S)-3-Methylthiohexyl hexanoate
Description Based on a literature review very few articles have been published on (S)-3-Methylthiohexyl hexanoate.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335121 ((S)-3-Methylthiohexyl hexanoate)


  Mrv2104 05262302302D          

 16 15  0  0  0  0            999 V2000
    2.5855   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1592   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4447   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7302   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0158   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0158   -2.2539    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13  9  1  0  0  0  0
 14 13  2  0  0  0  0
 15 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16  3  1  0  0  0  0
 16 12  1  0  0  0  0
M  END
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3D MOL for NP0335121 ((S)-3-Methylthiohexyl hexanoate)

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3D SDF for NP0335121 ((S)-3-Methylthiohexyl hexanoate)

  Mrv2104 05262302302D          

 16 15  0  0  0  0            999 V2000
    2.5855   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1592   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4447   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7302   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0158   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0158   -2.2539    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13  9  1  0  0  0  0
 14 13  2  0  0  0  0
 15 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16  3  1  0  0  0  0
 16 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335121

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC(=O)OCCC(CCC)SC

> <INCHI_IDENTIFIER>
InChI=1/C13H26O2S/c1-4-6-7-9-13(14)15-11-10-12(16-3)8-5-2/h12H,4-11H2,1-3H3

> <INCHI_KEY>
YCHLQQVZMIQEAC-UHFFFAOYNA-N

> <FORMULA>
C13H26O2S

> <MOLECULAR_WEIGHT>
246.41

> <EXACT_MASS>
246.165351251

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
30.32781180621766

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(methylsulfanyl)hexyl hexanoate

> <JCHEM_LOGP>
4.244914637

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.032807432565304

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
71.27300000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-(methylsulfanyl)hexyl hexanoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0335121 ((S)-3-Methylthiohexyl hexanoate)
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PDB for NP0335121 ((S)-3-Methylthiohexyl hexanoate)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       4.826  -1.897   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.831  -1.897   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.496  -4.977   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.160  -2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      19.497  -2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.494  -1.897   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.827  -2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.163  -1.897   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.161  -1.897   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.496  -1.897   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.162  -2.667   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.829  -2.667   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.495  -2.667   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      11.495  -4.207   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      12.828  -1.897   0.000  0.00  0.00           O+0
HETATM   16  S   UNK     0      16.829  -4.207   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3   16                                                            
CONECT    4    1    6                                                       
CONECT    5    2    8                                                       
CONECT    6    4    7                                                       
CONECT    7    6    9                                                       
CONECT    8    5   12                                                       
CONECT    9    7   13                                                       
CONECT   10   11   12                                                       
CONECT   11   10   15                                                       
CONECT   12    8   10   16                                                  
CONECT   13    9   14   15                                                  
CONECT   14   13                                                            
CONECT   15   11   13                                                       
CONECT   16    3   12                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

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3D PDB for NP0335121 ((S)-3-Methylthiohexyl hexanoate)
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SMILES for NP0335121 ((S)-3-Methylthiohexyl hexanoate)
CCCCCC(=O)OCCC(CCC)SC
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INCHI for NP0335121 ((S)-3-Methylthiohexyl hexanoate)
InChI=1/C13H26O2S/c1-4-6-7-9-13(14)15-11-10-12(16-3)8-5-2/h12H,4-11H2,1-3H3
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Synonyms
ValueSource
(S)-3-Methylthiohexyl hexanoic acidGenerator
Chemical FormulaC13H26O2S
Average Mass246.4100 Da
Monoisotopic Mass246.16535 Da
IUPAC Name3-(methylsulfanyl)hexyl hexanoate
Traditional Name3-(methylsulfanyl)hexyl hexanoate
CAS Registry NumberNot Available
SMILES
CCCCCC(=O)OCCC(CCC)SC
InChI Identifier
InChI=1/C13H26O2S/c1-4-6-7-9-13(14)15-11-10-12(16-3)8-5-2/h12H,4-11H2,1-3H3
InChI KeyYCHLQQVZMIQEAC-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP4.24ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity71.27 m³·mol⁻¹ChemAxon
Polarizability30.33 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References