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Showing NP-Card for 1-Isothiocyanato-2-(methylthio)ethane (NP0335822)

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Record Information
Version2.0
Created at2024-09-11 03:24:30 UTC
Updated at2024-09-11 03:24:30 UTC
NP-MRD IDNP0335822
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-Isothiocyanato-2-(methylthio)ethane
Description1-Isothiocyanato-2-(methylthio)ethane, also known as 2-(methylthio)ethyl isothiocyanate, belongs to the class of organic compounds known as isothiocyanates. These are organic compounds containing the isothiocyanate group, an isocyanate analogue with the general formula RN=C=S. 1-Isothiocyanato-2-(methylthio)ethane is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 1-Isothiocyanato-2-(methylthio)ethane has been detected, but not quantified in, brassicas. This could make 1-isothiocyanato-2-(methylthio)ethane a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335822 (1-Isothiocyanato-2-(methylthio)ethane)


  Mrv0541 05061310272D          

  7  6  0  0  0  0            999 V2000
   -2.4750   -1.4289    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
   -1.2375   -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
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  2  0  0  0  0
  7  1  1  0  0  0  0
  7  3  1  0  0  0  0
M  END
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3D MOL for NP0335822 (1-Isothiocyanato-2-(methylthio)ethane)

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3D SDF for NP0335822 (1-Isothiocyanato-2-(methylthio)ethane)

  Mrv0541 05061310272D          

  7  6  0  0  0  0            999 V2000
   -2.4750   -1.4289    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
   -1.2375   -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
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  2  0  0  0  0
  7  1  1  0  0  0  0
  7  3  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335822

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CSCCN=C=S

> <INCHI_IDENTIFIER>
InChI=1S/C4H7NS2/c1-7-3-2-5-4-6/h2-3H2,1H3

> <INCHI_KEY>
NRORKJAOHOBIMQ-UHFFFAOYSA-N

> <FORMULA>
C4H7NS2

> <MOLECULAR_WEIGHT>
133.235

> <EXACT_MASS>
133.001990609

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
14.429980516967284

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-isothiocyanato-2-(methylsulfanyl)ethane

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
1.862019188

> <ALOGPS_LOGS>
-2.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.416602047254561

> <JCHEM_POLAR_SURFACE_AREA>
12.36

> <JCHEM_REFRACTIVITY>
38.455

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-isothiocyanato-2-(methylsulfanyl)ethane

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0335822 (1-Isothiocyanato-2-(methylthio)ethane)
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PDB for NP0335822 (1-Isothiocyanato-2-(methylthio)ethane)
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      -4.620  -2.667   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      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    6  S   UNK     0       3.080   0.000   0.000  0.00  0.00           S+0
HETATM    7  S   UNK     0      -3.080  -2.667   0.000  0.00  0.00           S+0
CONECT    1    7                                                            
CONECT    2    3    5                                                       
CONECT    3    2    7                                                       
CONECT    4    5    6                                                       
CONECT    5    2    4                                                       
CONECT    6    4                                                            
CONECT    7    1    3                                                       
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END

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3D PDB for NP0335822 (1-Isothiocyanato-2-(methylthio)ethane)
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SMILES for NP0335822 (1-Isothiocyanato-2-(methylthio)ethane)
CSCCN=C=S
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INCHI for NP0335822 (1-Isothiocyanato-2-(methylthio)ethane)
InChI=1S/C4H7NS2/c1-7-3-2-5-4-6/h2-3H2,1H3
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Synonyms
ValueSource
2-(Methylthio)ethyl isothiocyanateHMDB
1-Isothiocyanato-2-(methylsulphanyl)ethaneGenerator
Chemical FormulaC4H7NS2
Average Mass133.2350 Da
Monoisotopic Mass133.00199 Da
IUPAC Name1-isothiocyanato-2-(methylsulfanyl)ethane
Traditional Name1-isothiocyanato-2-(methylsulfanyl)ethane
CAS Registry NumberNot Available
SMILES
CSCCN=C=S
InChI Identifier
InChI=1S/C4H7NS2/c1-7-3-2-5-4-6/h2-3H2,1H3
InChI KeyNRORKJAOHOBIMQ-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as isothiocyanates. These are organic compounds containing the isothiocyanate group, an isocyanate analogue with the general formula RN=C=S.
KingdomOrganic compounds  
Super ClassOrganosulfur compounds  
ClassIsothiocyanates  
Sub ClassNot Available
Direct ParentIsothiocyanates  
Alternative Parents
Substituents
  • Isothiocyanate
    • 

  • Dialkylthioether
    • 

  • Organic 1,3-dipolar compound
    • 

  • Propargyl-type 1,3-dipolar organic compound
    • 

  • Sulfenyl compound
    • 

  • Thioether
    • 

  • Organic nitrogen compound
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organonitrogen 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
logP1.93ALOGPS
logP1.86ChemAxon
logS-2.5ALOGPS
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.36 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity38.46 m³·mol⁻¹ChemAxon
Polarizability14.43 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0038442  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB017800  
KNApSAcK IDNot Available
Chemspider ID9703133  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11528349  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available