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Showing NP-Card for xi-2-Mercapto-3-methyl-1-butanol (NP0335294)

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Record Information
Version2.0
Created at2024-09-11 00:56:32 UTC
Updated at2024-09-11 00:56:32 UTC
NP-MRD IDNP0335294
Secondary Accession NumbersNone
Natural Product Identification
Common Namexi-2-Mercapto-3-methyl-1-butanol
DescriptionXi-2-Mercapto-3-methyl-1-butanol belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. Based on a literature review very few articles have been published on xi-2-Mercapto-3-methyl-1-butanol.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335294 (xi-2-Mercapto-3-methyl-1-butanol)


  Mrv2104 05262303282D          

  7  6  0  0  0  0            999 V2000
   -0.7141   -1.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7141   -0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    1.0316    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7141   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
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3D MOL for NP0335294 (xi-2-Mercapto-3-methyl-1-butanol)

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3D SDF for NP0335294 (xi-2-Mercapto-3-methyl-1-butanol)

  Mrv2104 05262303282D          

  7  6  0  0  0  0            999 V2000
   -0.7141   -1.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7141   -0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    1.0316    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7141   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335294

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(S)CO

> <INCHI_IDENTIFIER>
InChI=1/C5H12OS/c1-4(2)5(7)3-6/h4-7H,3H2,1-2H3

> <INCHI_KEY>
QBYYSQQYPUMFOX-UHFFFAOYNA-N

> <FORMULA>
C5H12OS

> <MOLECULAR_WEIGHT>
120.21

> <EXACT_MASS>
120.06088618

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
13.767323777035218

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methyl-2-sulfanylbutan-1-ol

> <JCHEM_LOGP>
1.1650288670000002

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.745500282515765

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.813436334366555

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7470218809169387

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
34.122800000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-2-sulfanylbutan-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0335294 (xi-2-Mercapto-3-methyl-1-butanol)
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PDB for NP0335294 (xi-2-Mercapto-3-methyl-1-butanol)
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      -1.333  -1.926   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.333  -0.386   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667   0.384   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0      -0.001   1.926   0.000  0.00  0.00           S+0
HETATM    5  C   UNK     0      -0.001   0.386   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.333  -0.384   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.667   0.386   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    5                                                  
CONECT    3    2                                                            
CONECT    4    5                                                            
CONECT    5    2    4    6                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END

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3D PDB for NP0335294 (xi-2-Mercapto-3-methyl-1-butanol)
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SMILES for NP0335294 (xi-2-Mercapto-3-methyl-1-butanol)
CC(C)C(S)CO
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INCHI for NP0335294 (xi-2-Mercapto-3-methyl-1-butanol)
InChI=1/C5H12OS/c1-4(2)5(7)3-6/h4-7H,3H2,1-2H3
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SynonymsNot Available
Chemical FormulaC5H12OS
Average Mass120.2100 Da
Monoisotopic Mass120.06089 Da
IUPAC Name3-methyl-2-sulfanylbutan-1-ol
Traditional Name3-methyl-2-sulfanylbutan-1-ol
CAS Registry NumberNot Available
SMILES
CC(C)C(S)CO
InChI Identifier
InChI=1/C5H12OS/c1-4(2)5(7)3-6/h4-7H,3H2,1-2H3
InChI KeyQBYYSQQYPUMFOX-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 alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain.
KingdomOrganic compounds  
Super ClassOrganosulfur compounds  
ClassThiols  
Sub ClassAlkylthiols  
Direct ParentAlkylthiols  
Alternative Parents
Substituents
  • Alkylthiol
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • 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
logP1.17ChemAxon
pKa (Strongest Acidic)9.81ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity34.12 m³·mol⁻¹ChemAxon
Polarizability13.77 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 ReferencesNot Available