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Showing NP-Card for 1,2-Propanedithiol (NP0335616)

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Record Information
Version2.0
Created at2024-09-11 02:25:50 UTC
Updated at2024-09-11 02:25:50 UTC
NP-MRD IDNP0335616
Secondary Accession NumbersNone
Natural Product Identification
Common Name1,2-Propanedithiol
Description1,2-Propanedithiol 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 1,2-Propanedithiol.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335616 (1,2-Propanedithiol)


  Mrv2104 05262304582D          

  5  4  0  0  0  0            999 V2000
   -1.0731    0.2064    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3299    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0731    0.6186    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
  3  5  1  0  0  0  0
M  END
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3D MOL for NP0335616 (1,2-Propanedithiol)

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3D SDF for NP0335616 (1,2-Propanedithiol)

  Mrv2104 05262304582D          

  5  4  0  0  0  0            999 V2000
   -1.0731    0.2064    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3299    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0731    0.6186    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
  3  5  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335616

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(S)CS

> <INCHI_IDENTIFIER>
InChI=1/C3H8S2/c1-3(5)2-4/h3-5H,2H2,1H3

> <INCHI_KEY>
YGKHJWTVMIMEPQ-UHFFFAOYNA-N

> <FORMULA>
C3H8S2

> <MOLECULAR_WEIGHT>
108.22

> <EXACT_MASS>
108.006742606

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
11.975796929173391

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propane-1,2-dithiol

> <JCHEM_LOGP>
1.3729955816666664

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.520377435163999

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.744906202330977

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
31.309800000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1,2-propanedithiol

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0335616 (1,2-Propanedithiol)
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PDB for NP0335616 (1,2-Propanedithiol)
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      -2.003   0.385   0.000  0.00  0.00           S+0
HETATM    2  C   UNK     0      -0.616   1.155   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.616   0.385   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.616  -1.155   0.000  0.00  0.00           C+0
HETATM    5  S   UNK     0       2.003   1.155   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END

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3D PDB for NP0335616 (1,2-Propanedithiol)
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SMILES for NP0335616 (1,2-Propanedithiol)
CC(S)CS
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INCHI for NP0335616 (1,2-Propanedithiol)
InChI=1/C3H8S2/c1-3(5)2-4/h3-5H,2H2,1H3
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SynonymsNot Available
Chemical FormulaC3H8S2
Average Mass108.2200 Da
Monoisotopic Mass108.00674 Da
IUPAC Namepropane-1,2-dithiol
Traditional Name1,2-propanedithiol
CAS Registry NumberNot Available
SMILES
CC(S)CS
InChI Identifier
InChI=1/C3H8S2/c1-3(5)2-4/h3-5H,2H2,1H3
InChI KeyYGKHJWTVMIMEPQ-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
    • 

  • Hydrocarbon derivative
    • 

  • 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
logP1.37ChemAxon
pKa (Strongest Acidic)9.74ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity31.31 m³·mol⁻¹ChemAxon
Polarizability11.98 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 Link1,2-Propanedithiol  
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available