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Showing NP-Card for (S)-3-Methylthiohexyl butyrate (NP0336396)

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Record Information
Version2.0
Created at2024-09-11 06:04:52 UTC
Updated at2024-09-11 06:04:52 UTC
NP-MRD IDNP0336396
Secondary Accession NumbersNone
Natural Product Identification
Common Name(S)-3-Methylthiohexyl butyrate
Description Based on a literature review very few articles have been published on (S)-3-Methylthiohexyl butyrate.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0336396 ((S)-3-Methylthiohexyl butyrate)


  Mrv2104 05262308372D          

 14 13  0  0  0  0            999 V2000
   -3.6020   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5427   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8283   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -2.9684    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  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 12 11  2  0  0  0  0
 13  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14  3  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
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3D MOL for NP0336396 ((S)-3-Methylthiohexyl butyrate)

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3D SDF for NP0336396 ((S)-3-Methylthiohexyl butyrate)

  Mrv2104 05262308372D          

 14 13  0  0  0  0            999 V2000
   -3.6020   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5427   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8283   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -2.9684    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  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 12 11  2  0  0  0  0
 13  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14  3  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336396

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC(CCOC(=O)CCC)SC

> <INCHI_IDENTIFIER>
InChI=1/C11H22O2S/c1-4-6-10(14-3)8-9-13-11(12)7-5-2/h10H,4-9H2,1-3H3

> <INCHI_KEY>
CPZRKTMCYSRJPH-UHFFFAOYNA-N

> <FORMULA>
C11H22O2S

> <MOLECULAR_WEIGHT>
218.36

> <EXACT_MASS>
218.134051122

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
26.163909986430404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(methylsulfanyl)hexyl butanoate

> <JCHEM_LOGP>
3.3557773069999994

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.032699254204346

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
62.07100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-(methylsulfanyl)hexyl butanoate

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0336396 ((S)-3-Methylthiohexyl butyrate)
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PDB for NP0336396 ((S)-3-Methylthiohexyl butyrate)
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      -6.724  -3.231   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.613  -3.231   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.389  -6.311   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.390  -4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.279  -4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.056  -3.231   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.946  -3.231   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.389  -3.231   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.055  -4.001   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.723  -4.001   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.612  -4.001   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.612  -5.541   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.278  -3.231   0.000  0.00  0.00           O+0
HETATM   14  S   UNK     0      -2.723  -5.541   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3   14                                                            
CONECT    4    1    6                                                       
CONECT    5    2    7                                                       
CONECT    6    4   10                                                       
CONECT    7    5   11                                                       
CONECT    8    9   10                                                       
CONECT    9    8   13                                                       
CONECT   10    6    8   14                                                  
CONECT   11    7   12   13                                                  
CONECT   12   11                                                            
CONECT   13    9   11                                                       
CONECT   14    3   10                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

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3D PDB for NP0336396 ((S)-3-Methylthiohexyl butyrate)
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SMILES for NP0336396 ((S)-3-Methylthiohexyl butyrate)
CCCC(CCOC(=O)CCC)SC
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INCHI for NP0336396 ((S)-3-Methylthiohexyl butyrate)
InChI=1/C11H22O2S/c1-4-6-10(14-3)8-9-13-11(12)7-5-2/h10H,4-9H2,1-3H3
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Synonyms
ValueSource
(S)-3-Methylthiohexyl butyric acidGenerator
Chemical FormulaC11H22O2S
Average Mass218.3600 Da
Monoisotopic Mass218.13405 Da
IUPAC Name3-(methylsulfanyl)hexyl butanoate
Traditional Name3-(methylsulfanyl)hexyl butanoate
CAS Registry NumberNot Available
SMILES
CCCC(CCOC(=O)CCC)SC
InChI Identifier
InChI=1/C11H22O2S/c1-4-6-10(14-3)8-9-13-11(12)7-5-2/h10H,4-9H2,1-3H3
InChI KeyCPZRKTMCYSRJPH-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acid esters  
Direct ParentFatty acid esters  
Alternative Parents
Substituents
  • Fatty acid ester
    • 

  • Carboxylic acid ester
    • 

  • Dialkylthioether
    • 

  • Sulfenyl compound
    • 

  • Thioether
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organosulfur compound
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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
logP3.36ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity62.07 m³·mol⁻¹ChemAxon
Polarizability26.16 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
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