Np mrd loader

Showing NP-Card for 1-(methylthio)ethanethiol (NP0334237)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-09 22:46:37 UTC
Updated at2024-09-09 22:46:37 UTC
NP-MRD IDNP0334237
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-(methylthio)ethanethiol
DescriptionFlavouring compound [Flavornet]
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0334237 (1-(methylthio)ethanethiol)


  Mrv2104 05252301182D          

  5  4  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    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
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
M  END
Download

3D MOL for NP0334237 (1-(methylthio)ethanethiol)

Download
3D SDF for NP0334237 (1-(methylthio)ethanethiol)

  Mrv2104 05252301182D          

  5  4  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    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
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334237

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CSC(C)S

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

> <INCHI_KEY>
GHIADNFHCKUPJL-UHFFFAOYNA-N

> <FORMULA>
C3H8S2

> <MOLECULAR_WEIGHT>
108.22

> <EXACT_MASS>
108.006742606

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
12.04205092439912

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(methylsulfanyl)ethane-1-thiol

> <JCHEM_LOGP>
1.6326638913333336

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.588709459796355

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
31.154600000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1-(methylsulfanyl)ethanethiol

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0334237 (1-(methylthio)ethanethiol)
Download
PDB for NP0334237 (1-(methylthio)ethanethiol)
HEADER    PROTEIN                                 25-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAY-23         0                                  
HETATM    1  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0       2.310  -1.334   0.000  0.00  0.00           S+0
HETATM    5  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2    5                                                            
CONECT    3    1    4    5                                                  
CONECT    4    3                                                            
CONECT    5    2    3                                                       
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END

Download
3D PDB for NP0334237 (1-(methylthio)ethanethiol)
Download
SMILES for NP0334237 (1-(methylthio)ethanethiol)
CSC(C)S
Download
INCHI for NP0334237 (1-(methylthio)ethanethiol)
InChI=1/C3H8S2/c1-3(4)5-2/h3-4H,1-2H3
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC3H8S2
Average Mass108.2200 Da
Monoisotopic Mass108.00674 Da
IUPAC Name1-(methylsulfanyl)ethane-1-thiol
Traditional Name1-(methylsulfanyl)ethanethiol
CAS Registry NumberNot Available
SMILES
CSC(C)S
InChI Identifier
InChI=1/C3H8S2/c1-3(4)5-2/h3-4H,1-2H3
InChI KeyGHIADNFHCKUPJL-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
logP1.63ChemAxon
pKa (Strongest Acidic)9.59ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity31.15 m³·mol⁻¹ChemAxon
Polarizability12.04 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