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Showing NP-Card for (±)-1,3-Butanedithiol (NP0335791)

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Record Information
Version2.0
Created at2024-09-11 03:15:08 UTC
Updated at2024-09-11 03:15:09 UTC
NP-MRD IDNP0335791
Secondary Accession NumbersNone
Natural Product Identification
Common Name(±)-1,3-Butanedithiol
Description Based on a literature review a small amount of articles have been published on (±)-1,3-Butanedithiol.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335791 ((±)-1,3-Butanedithiol)


  Mrv2104 05262305472D          

  6  5  0  0  0  0            999 V2000
   -1.1144   -0.6189    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0318    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3712    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3712    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3712   -0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1144    0.6189    0.0000 S   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
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
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3D MOL for NP0335791 ((±)-1,3-Butanedithiol)

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3D SDF for NP0335791 ((±)-1,3-Butanedithiol)

  Mrv2104 05262305472D          

  6  5  0  0  0  0            999 V2000
   -1.1144   -0.6189    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0318    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3712    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3712    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3712   -0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1144    0.6189    0.0000 S   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
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335791

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(S)CCS

> <INCHI_IDENTIFIER>
InChI=1/C4H10S2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3

> <INCHI_KEY>
XMEPRJBZFCWFKN-UHFFFAOYNA-N

> <FORMULA>
C4H10S2

> <MOLECULAR_WEIGHT>
122.24

> <EXACT_MASS>
122.02239267

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
13.982175967049699

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butane-1,3-dithiol

> <JCHEM_LOGP>
1.6668165106666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.462169075795869

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.83523265903412

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
35.9442

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1,3-butanedithiol

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0335791 ((±)-1,3-Butanedithiol)
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PDB for NP0335791 ((±)-1,3-Butanedithiol)
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      -2.080  -1.155   0.000  0.00  0.00           S+0
HETATM    2  C   UNK     0      -1.926   0.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.693   1.155   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.693   0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.693  -1.155   0.000  0.00  0.00           C+0
HETATM    6  S   UNK     0       2.080   1.155   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END

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3D PDB for NP0335791 ((±)-1,3-Butanedithiol)
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SMILES for NP0335791 ((±)-1,3-Butanedithiol)
CC(S)CCS
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INCHI for NP0335791 ((±)-1,3-Butanedithiol)
InChI=1/C4H10S2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3
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SynonymsNot Available
Chemical FormulaC4H10S2
Average Mass122.2400 Da
Monoisotopic Mass122.02239 Da
IUPAC Namebutane-1,3-dithiol
Traditional Name1,3-butanedithiol
CAS Registry NumberNot Available
SMILES
CC(S)CCS
InChI Identifier
InChI=1/C4H10S2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3
InChI KeyXMEPRJBZFCWFKN-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
logP1.67ChemAxon
pKa (Strongest Acidic)9.84ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity35.94 m³·mol⁻¹ChemAxon
Polarizability13.98 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