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Showing NP-Card for (R)-3-Mercaptohexyl acetate (NP0341768)

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Record Information
Version2.0
Created at2024-09-12 10:46:30 UTC
Updated at2024-09-12 10:46:30 UTC
NP-MRD IDNP0341768
Secondary Accession NumbersNone
Natural Product Identification
Common Name(R)-3-Mercaptohexyl acetate
Description It was first documented in 2006 (PMID: 16968090). Based on a literature review very few articles have been published on (R)-3-Mercaptohexyl acetate (PMID: 24798756).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0341768 ((R)-3-Mercaptohexyl acetate)


  Mrv2104 05272313182D          

 11 10  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
    2.1138   -1.7309    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
   -2.1730   -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
    1.3993   -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  2  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
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  2  1  0  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  2  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
  8 11  1  6  0  0  0
M  END
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3D MOL for NP0341768 ((R)-3-Mercaptohexyl acetate)

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3D SDF for NP0341768 ((R)-3-Mercaptohexyl acetate)

  Mrv2104 05272313182D          

 11 10  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
    2.1138   -1.7309    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
   -2.1730   -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
    1.3993   -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  2  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
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  2  1  0  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  2  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
  8 11  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0341768

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC[C@@H](S)CCOC(C)=O

> <INCHI_IDENTIFIER>
InChI=1/C8H16O2S/c1-3-4-8(11)5-6-10-7(2)9/h8,11H,3-6H2,1-2H3/t8-/s2

> <INCHI_KEY>
JUCARGIKESIVLB-SVGMAFHSNA-N

> <FORMULA>
C8H16O2S

> <MOLECULAR_WEIGHT>
176.27

> <EXACT_MASS>
176.087100929

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
20.131208511078842

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-3-sulfanylhexyl acetate

> <JCHEM_LOGP>
1.8236635849999998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.04614512034316

> <JCHEM_PKA_STRONGEST_BASIC>
-6.9938913665179205

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
48.1921

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-sulfanylhexyl acetate

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0341768 ((R)-3-Mercaptohexyl acetate)
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PDB for NP0341768 ((R)-3-Mercaptohexyl acetate)
HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-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       3.946  -3.231   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.390  -4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.056  -3.231   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.389  -3.231   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.055  -4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.612  -4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.723  -4.001   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.612  -5.541   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       1.278  -3.231   0.000  0.00  0.00           O+0
HETATM   11  S   UNK     0      -2.723  -5.541   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2    7                                                            
CONECT    3    1    4                                                       
CONECT    4    3    8                                                       
CONECT    5    6    8                                                       
CONECT    6    5   10                                                       
CONECT    7    2    9   10                                                  
CONECT    8    4    5   11                                                  
CONECT    9    7                                                            
CONECT   10    6    7                                                       
CONECT   11    8                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END

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3D PDB for NP0341768 ((R)-3-Mercaptohexyl acetate)
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SMILES for NP0341768 ((R)-3-Mercaptohexyl acetate)
CCC[C@@H](S)CCOC(C)=O
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INCHI for NP0341768 ((R)-3-Mercaptohexyl acetate)
InChI=1/C8H16O2S/c1-3-4-8(11)5-6-10-7(2)9/h8,11H,3-6H2,1-2H3/t8-/s2
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Synonyms
ValueSource
(R)-3-Mercaptohexyl acetic acidGenerator
Chemical FormulaC8H16O2S
Average Mass176.2700 Da
Monoisotopic Mass176.08710 Da
IUPAC Name(3R)-3-sulfanylhexyl acetate
Traditional Name(3R)-3-sulfanylhexyl acetate
CAS Registry NumberNot Available
SMILES
CCC[C@@H](S)CCOC(C)=O
InChI Identifier
InChI=1/C8H16O2S/c1-3-4-8(11)5-6-10-7(2)9/h8,11H,3-6H2,1-2H3/t8-/s2
InChI KeyJUCARGIKESIVLB-SVGMAFHSNA-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 carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassCarboxylic acid derivatives  
Direct ParentCarboxylic acid esters  
Alternative Parents
Substituents
  • Carboxylic acid ester
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Alkylthiol
    • 

  • 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
logP1.82ChemAxon
pKa (Strongest Acidic)10.05ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity48.19 m³·mol⁻¹ChemAxon
Polarizability20.13 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
  1. Elpa D, Duran-Guerrero E, Castro R, Natera R, Barroso CG: Development of a new stir bar sorptive extraction method for the determination of medium-level volatile thiols in wine. J Sep Sci. 2014 Jul;37(14):1867-72. doi: 10.1002/jssc.201400308. Epub 2014 Jun 5. [PubMed:24798756  ] 
  2. Tominaga T, Niclass Y, Frerot E, Dubourdieu D: Stereoisomeric distribution of 3-mercaptohexan-1-ol and 3-mercaptohexyl acetate in dry and sweet white wines made from Vitis vinifera (Var. Sauvignon Blanc and Semillon). J Agric Food Chem. 2006 Sep 20;54(19):7251-5. doi: 10.1021/jf061566v. [PubMed:16968090  ]