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Showing NP-Card for (+/-)-3-Mercapto-1-butyl acetate (NP0333899)

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Record Information
Version2.0
Created at2024-09-09 21:10:43 UTC
Updated at2024-09-09 21:10:44 UTC
NP-MRD IDNP0333899
Secondary Accession NumbersNone
Natural Product Identification
Common Name(+/-)-3-Mercapto-1-butyl acetate
DescriptionIt is used as a food additive.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0333899 ((+/-)-3-Mercapto-1-butyl acetate)


  Mrv2104 05242323432D          

  9  8  0  0  0  0            999 V2000
    4.3974   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
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3D MOL for NP0333899 ((+/-)-3-Mercapto-1-butyl acetate)

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3D SDF for NP0333899 ((+/-)-3-Mercapto-1-butyl acetate)

  Mrv2104 05242323432D          

  9  8  0  0  0  0            999 V2000
    4.3974   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0333899

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(S)CCOC(C)=O

> <INCHI_IDENTIFIER>
InChI=1/C6H12O2S/c1-5(9)3-4-8-6(2)7/h5,9H,3-4H2,1-2H3

> <INCHI_KEY>
GMXSGLCDVHHWIB-UHFFFAOYNA-N

> <FORMULA>
C6H12O2S

> <MOLECULAR_WEIGHT>
148.22

> <EXACT_MASS>
148.0558008

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
16.04171017618678

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-sulfanylbutyl acetate

> <JCHEM_LOGP>
0.8565725250000003

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.074143548196242

> <JCHEM_PKA_STRONGEST_BASIC>
-6.993891039464933

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
39.0671

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-mercapto-1-butyl acetate

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0333899 ((+/-)-3-Mercapto-1-butyl acetate)
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PDB for NP0333899 ((+/-)-3-Mercapto-1-butyl acetate)
HEADER    PROTEIN                                 24-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-MAY-23         0                                  
HETATM    1  C   UNK     0       8.208  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.206  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.541  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.207  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.875  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.540   1.540   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       2.874  -0.770   0.000  0.00  0.00           O+0
HETATM    9  S   UNK     0       6.875   1.540   0.000  0.00  0.00           S+0
CONECT    1    5                                                            
CONECT    2    6                                                            
CONECT    3    4    5                                                       
CONECT    4    3    8                                                       
CONECT    5    1    3    9                                                  
CONECT    6    2    7    8                                                  
CONECT    7    6                                                            
CONECT    8    4    6                                                       
CONECT    9    5                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END

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3D PDB for NP0333899 ((+/-)-3-Mercapto-1-butyl acetate)
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SMILES for NP0333899 ((+/-)-3-Mercapto-1-butyl acetate)
CC(S)CCOC(C)=O
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INCHI for NP0333899 ((+/-)-3-Mercapto-1-butyl acetate)
InChI=1/C6H12O2S/c1-5(9)3-4-8-6(2)7/h5,9H,3-4H2,1-2H3
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Synonyms
ValueSource
(+/-)-3-mercapto-1-butyl acetic acidGenerator
Chemical FormulaC6H12O2S
Average Mass148.2200 Da
Monoisotopic Mass148.05580 Da
IUPAC Name3-sulfanylbutyl acetate
Traditional Name3-mercapto-1-butyl acetate
CAS Registry NumberNot Available
SMILES
CC(S)CCOC(C)=O
InChI Identifier
InChI=1/C6H12O2S/c1-5(9)3-4-8-6(2)7/h5,9H,3-4H2,1-2H3
InChI KeyGMXSGLCDVHHWIB-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 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
logP0.86ChemAxon
pKa (Strongest Acidic)10.07ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity39.07 m³·mol⁻¹ChemAxon
Polarizability16.04 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
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