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Showing NP-Card for 4-(Methylthio)-2-butanol (NP0336027)

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Record Information
Version2.0
Created at2024-09-11 04:23:56 UTC
Updated at2024-09-11 04:23:56 UTC
NP-MRD IDNP0336027
Secondary Accession NumbersNone
Natural Product Identification
Common Name4-(Methylthio)-2-butanol
Description4-(Methylthio)-2-butanol belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). Based on a literature review very few articles have been published on 4-(Methylthio)-2-butanol.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336027 (4-(Methylthio)-2-butanol)


  Mrv2104 05262306562D          

  7  6  0  0  0  0            999 V2000
   -1.0309   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0309    0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708    0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133    0.6184    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7734    0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7734    0.6184    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  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
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3D MOL for NP0336027 (4-(Methylthio)-2-butanol)

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3D SDF for NP0336027 (4-(Methylthio)-2-butanol)

  Mrv2104 05262306562D          

  7  6  0  0  0  0            999 V2000
   -1.0309   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0309    0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708    0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133    0.6184    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7734    0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7734    0.6184    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  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336027

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CSCCC(C)O

> <INCHI_IDENTIFIER>
InChI=1/C5H12OS/c1-5(6)3-4-7-2/h5-6H,3-4H2,1-2H3

> <INCHI_KEY>
BQFFCKMCUHRYIN-UHFFFAOYNA-N

> <FORMULA>
C5H12OS

> <MOLECULAR_WEIGHT>
120.21

> <EXACT_MASS>
120.06088618

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
14.148929183476525

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(methylsulfanyl)butan-2-ol

> <JCHEM_LOGP>
0.9062342889999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.636868480377407

> <JCHEM_PKA_STRONGEST_BASIC>
-2.520233726682922

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
34.5174

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-(methylsulfanyl)butan-2-ol

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0336027 (4-(Methylthio)-2-butanol)
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PDB for NP0336027 (4-(Methylthio)-2-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      -1.924  -1.154   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.924   0.386   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.692   1.154   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.692   0.386   0.000  0.00  0.00           C+0
HETATM    5  S   UNK     0       2.078   1.154   0.000  0.00  0.00           S+0
HETATM    6  C   UNK     0       3.310   0.386   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.310   1.154   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    2                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END

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3D PDB for NP0336027 (4-(Methylthio)-2-butanol)
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SMILES for NP0336027 (4-(Methylthio)-2-butanol)
CSCCC(C)O
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INCHI for NP0336027 (4-(Methylthio)-2-butanol)
InChI=1/C5H12OS/c1-5(6)3-4-7-2/h5-6H,3-4H2,1-2H3
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SynonymsNot Available
Chemical FormulaC5H12OS
Average Mass120.2100 Da
Monoisotopic Mass120.06089 Da
IUPAC Name4-(methylsulfanyl)butan-2-ol
Traditional Name4-(methylsulfanyl)butan-2-ol
CAS Registry NumberNot Available
SMILES
CSCCC(C)O
InChI Identifier
InChI=1/C5H12OS/c1-5(6)3-4-7-2/h5-6H,3-4H2,1-2H3
InChI KeyBQFFCKMCUHRYIN-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 secondary alcohols. These are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassAlcohols and polyols  
Direct ParentSecondary alcohols  
Alternative Parents
Substituents
  • Secondary alcohol
    • 

  • Dialkylthioether
    • 

  • Sulfenyl compound
    • 

  • Thioether
    • 

  • Hydrocarbon derivative
    • 

  • Organosulfur compound
    • 

  • 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
logP0.91ChemAxon
pKa (Strongest Acidic)15.64ChemAxon
pKa (Strongest Basic)-2.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity34.52 m³·mol⁻¹ChemAxon
Polarizability14.15 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