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Showing NP-Card for (±)-2-Methyl-1-butanethiol (NP0336349)

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Record Information
Version2.0
Created at2024-09-11 05:50:24 UTC
Updated at2024-09-11 05:50:25 UTC
NP-MRD IDNP0336349
Secondary Accession NumbersNone
Natural Product Identification
Common Name(±)-2-Methyl-1-butanethiol
Description Based on a literature review very few articles have been published on (±)-2-Methyl-1-butanethiol.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336349 ((±)-2-Methyl-1-butanethiol)


  Mrv2104 05262308222D          

  6  5  0  0  0  0            999 V2000
    0.3295   -0.8667    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3295   -0.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3295    0.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0727    0.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3295    0.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727    0.4538    0.0000 C   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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
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3D MOL for NP0336349 ((±)-2-Methyl-1-butanethiol)

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3D SDF for NP0336349 ((±)-2-Methyl-1-butanethiol)

  Mrv2104 05262308222D          

  6  5  0  0  0  0            999 V2000
    0.3295   -0.8667    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3295   -0.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3295    0.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0727    0.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3295    0.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727    0.4538    0.0000 C   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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336349

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)CS

> <INCHI_IDENTIFIER>
InChI=1/C5H12S/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3

> <INCHI_KEY>
WGQKBCSACFQGQY-UHFFFAOYNA-N

> <FORMULA>
C5H12S

> <MOLECULAR_WEIGHT>
104.21

> <EXACT_MASS>
104.06597156

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
13.003304709922322

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylbutane-1-thiol

> <JCHEM_LOGP>
2.4216641683333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.175214186847338

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
32.6351

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-1-butanethiol

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0336349 ((±)-2-Methyl-1-butanethiol)
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PDB for NP0336349 ((±)-2-Methyl-1-butanethiol)
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  S   UNK     0       0.615  -1.618   0.000  0.00  0.00           S+0
HETATM    2  C   UNK     0      -0.615  -0.847   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.615   0.693   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.002   1.464   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.615   1.618   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.002   0.847   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END

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3D PDB for NP0336349 ((±)-2-Methyl-1-butanethiol)
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SMILES for NP0336349 ((±)-2-Methyl-1-butanethiol)
CCC(C)CS
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INCHI for NP0336349 ((±)-2-Methyl-1-butanethiol)
InChI=1/C5H12S/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3
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SynonymsNot Available
Chemical FormulaC5H12S
Average Mass104.2100 Da
Monoisotopic Mass104.06597 Da
IUPAC Name2-methylbutane-1-thiol
Traditional Name2-methyl-1-butanethiol
CAS Registry NumberNot Available
SMILES
CCC(C)CS
InChI Identifier
InChI=1/C5H12S/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3
InChI KeyWGQKBCSACFQGQY-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
logP2.42ChemAxon
pKa (Strongest Acidic)10.18ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity32.64 m³·mol⁻¹ChemAxon
Polarizability13 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