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Showing NP-Card for Methanedithiol (NP0049582)

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Record Information
Version2.0
Created at2022-03-17 21:14:47 UTC
Updated at2022-03-17 21:14:47 UTC
NP-MRD IDNP0049582
Secondary Accession NumbersNone
Natural Product Identification
Common NameMethanedithiol
DescriptionMethanedithiol, also known as dimercaptomethane or dithiomethane, belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. Methanedithiol is an extremely weak basic (essentially neutral) compound (based on its pKa). Methanedithiol is an organosulfur compound with the formula H2C(SH)2. Methanedithiol is a pungent tasting compound. Outside of the human body, Methanedithiol has been detected, but not quantified in, mushrooms and onion-family vegetables. This could make methanedithiol a potential biomarker for the consumption of these foods. The compound forms a solid dibenzoate upon treatment with benzoic anhydride. It forms when formaldehyde is treated with hydrogen sulfide under pressure. The reaction competes with formation of trithiane.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0049582 (Methanedithiol)


  Mrv0541 05061311412D          

  3  2  0  0  0  0            999 V2000
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
M  END
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3D MOL for NP0049582 (Methanedithiol)

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3D SDF for NP0049582 (Methanedithiol)

  Mrv0541 05061311412D          

  3  2  0  0  0  0            999 V2000
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0049582

> <DATABASE_NAME>
NP-MRD

> <SMILES>
SCS

> <INCHI_IDENTIFIER>
InChI=1S/CH4S2/c2-1-3/h2-3H,1H2

> <INCHI_KEY>
INBDPOJZYZJUDA-UHFFFAOYSA-N

> <FORMULA>
CH4S2

> <MOLECULAR_WEIGHT>
80.172

> <EXACT_MASS>
79.975441508

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
8.239450551370933

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methanedithiol

> <ALOGPS_LOGP>
0.55

> <JCHEM_LOGP>
1.043194799

> <ALOGPS_LOGS>
-1.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.297074479627867

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.417361191627219

> <JCHEM_PKA_STRONGEST_BASIC>
-9.919321745143613

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
21.7055

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methanedithiol

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0049582 (Methanedithiol)
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PDB for NP0049582 (Methanedithiol)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       3.644  -2.104   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       2.310  -1.334   0.000  0.00  0.00           S+0
HETATM    3  S   UNK     0       4.977  -1.334   0.000  0.00  0.00           S+0
CONECT    1    2    3                                                       
CONECT    2    1                                                            
CONECT    3    1                                                            
MASTER        0    0    0    0    0    0    0    0    3    0    4    0
END

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3D PDB for NP0049582 (Methanedithiol)
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SMILES for NP0049582 (Methanedithiol)
SCS
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INCHI for NP0049582 (Methanedithiol)
InChI=1S/CH4S2/c2-1-3/h2-3H,1H2
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View in JSmol
Synonyms
ValueSource
DimercaptomethaneHMDB
DithiomethaneHMDB
Chemical FormulaCH4S2
Average Mass80.1720 Da
Monoisotopic Mass79.97544 Da
IUPAC Namemethanedithiol
Traditional Namemethanedithiol
CAS Registry Number6725-64-0
SMILES
SCS
InChI Identifier
InChI=1S/CH4S2/c2-1-3/h2-3H,1H2
InChI KeyINBDPOJZYZJUDA-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Agaricus bisporusFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Allium cepaFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Allium fistulosumFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Pleurotus ostreatusFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Chemical Taxonomy
Description 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
logP0.55ALOGPS
logP1.04ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)9.42ChemAxon
pKa (Strongest Basic)-9.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity21.71 m³·mol⁻¹ChemAxon
Polarizability8.24 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0040184  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019896  
KNApSAcK IDNot Available
Chemspider ID122421  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkMethanedithiol  
METLIN IDNot Available
PubChem Compound138818  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available