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Showing NP-Card for (S)-3-Mercaptohexyl pentanoate (NP0336098)

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Record Information
Version2.0
Created at2024-09-11 04:43:44 UTC
Updated at2024-09-11 04:43:44 UTC
NP-MRD IDNP0336098
Secondary Accession NumbersNone
Natural Product Identification
Common Name(S)-3-Mercaptohexyl pentanoate
Description Based on a literature review very few articles have been published on (S)-3-Mercaptohexyl pentanoate.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336098 ((S)-3-Mercaptohexyl pentanoate)


  Mrv2104 05262307152D          

 14 13  0  0  0  0            999 V2000
    0.6336   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4927   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7783   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493   -1.5395    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  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 10  1  0  0  0  0
M  END
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3D MOL for NP0336098 ((S)-3-Mercaptohexyl pentanoate)

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3D SDF for NP0336098 ((S)-3-Mercaptohexyl pentanoate)

  Mrv2104 05262307152D          

 14 13  0  0  0  0            999 V2000
    0.6336   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4927   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7783   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493   -1.5395    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  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 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336098

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC(=O)OCCC(S)CCC

> <INCHI_IDENTIFIER>
InChI=1/C11H22O2S/c1-3-5-7-11(12)13-9-8-10(14)6-4-2/h10,14H,3-9H2,1-2H3

> <INCHI_KEY>
VMHWVDZUYLYJAJ-UHFFFAOYNA-N

> <FORMULA>
C11H22O2S

> <MOLECULAR_WEIGHT>
218.36

> <EXACT_MASS>
218.134051122

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
26.44925681746762

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-sulfanylhexyl pentanoate

> <JCHEM_LOGP>
3.4133367619999992

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.046145108005677

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0328054101020445

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
62.02100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-sulfanylhexyl pentanoate

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0336098 ((S)-3-Mercaptohexyl pentanoate)
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PDB for NP0336098 ((S)-3-Mercaptohexyl pentanoate)
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       1.183  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.853  -0.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.516  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.519  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.186  -0.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.518  -0.564   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.185  -1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.852  -1.334   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.517  -1.334   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.517  -2.874   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       7.851  -0.564   0.000  0.00  0.00           O+0
HETATM   14  S   UNK     0      11.852  -2.874   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    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   10                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

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3D PDB for NP0336098 ((S)-3-Mercaptohexyl pentanoate)
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SMILES for NP0336098 ((S)-3-Mercaptohexyl pentanoate)
CCCCC(=O)OCCC(S)CCC
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INCHI for NP0336098 ((S)-3-Mercaptohexyl pentanoate)
InChI=1/C11H22O2S/c1-3-5-7-11(12)13-9-8-10(14)6-4-2/h10,14H,3-9H2,1-2H3
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Synonyms
ValueSource
(S)-3-Mercaptohexyl pentanoic acidGenerator
Chemical FormulaC11H22O2S
Average Mass218.3600 Da
Monoisotopic Mass218.13405 Da
IUPAC Name3-sulfanylhexyl pentanoate
Traditional Name3-sulfanylhexyl pentanoate
CAS Registry NumberNot Available
SMILES
CCCCC(=O)OCCC(S)CCC
InChI Identifier
InChI=1/C11H22O2S/c1-3-5-7-11(12)13-9-8-10(14)6-4-2/h10,14H,3-9H2,1-2H3
InChI KeyVMHWVDZUYLYJAJ-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
logP3.41ChemAxon
pKa (Strongest Acidic)10.05ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity62.02 m³·mol⁻¹ChemAxon
Polarizability26.45 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 ReferencesNot Available