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Showing NP-Card for Ethyl (methylthio)methyl disulfide (NP0335878)

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Record Information
Version2.0
Created at2024-09-11 03:40:43 UTC
Updated at2024-09-11 03:40:43 UTC
NP-MRD IDNP0335878
Secondary Accession NumbersNone
Natural Product Identification
Common NameEthyl (methylthio)methyl disulfide
DescriptionEthyl (methylthio)methyl disulfide, also known as 2,4,5-trithiaheptane, belongs to the class of organic compounds known as dialkyldisulfides. These are organic compounds containing a disulfide group R-SS-R' where R and R' are both alkyl groups. Ethyl (methylthio)methyl disulfide is possibly neutral. Outside of the human body, Ethyl (methylthio)methyl disulfide has been detected, but not quantified in, fruits. This could make ethyl (methylthio)methyl disulfide a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335878 (Ethyl (methylthio)methyl disulfide)


  Mrv0541 05061306532D          

  7  6  0  0  0  0            999 V2000
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.1270    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
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    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
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
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3D MOL for NP0335878 (Ethyl (methylthio)methyl disulfide)

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3D SDF for NP0335878 (Ethyl (methylthio)methyl disulfide)

  Mrv0541 05061306532D          

  7  6  0  0  0  0            999 V2000
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.1270    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
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    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
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335878

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCSSCSC

> <INCHI_IDENTIFIER>
InChI=1S/C4H10S3/c1-3-6-7-4-5-2/h3-4H2,1-2H3

> <INCHI_KEY>
LGRRPFGGSKUKDE-UHFFFAOYSA-N

> <FORMULA>
C4H10S3

> <MOLECULAR_WEIGHT>
154.317

> <EXACT_MASS>
153.99446239

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
17.181325085743296

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(methylsulfanyl)methyl]disulfanyl}ethane

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
2.352826833

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
43.906800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(methylsulfanyl)methyl]disulfanyl}ethane

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0335878 (Ethyl (methylthio)methyl disulfide)
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PDB for NP0335878 (Ethyl (methylthio)methyl disulfide)
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       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.978   2.104   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       6.311   2.104   0.000  0.00  0.00           C+0
HETATM    5  S   UNK     0       7.645   1.334   0.000  0.00  0.00           S+0
HETATM    6  S   UNK     0       3.644   2.104   0.000  0.00  0.00           S+0
HETATM    7  S   UNK     0       4.977   1.334   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2    5                                                            
CONECT    3    1    6                                                       
CONECT    4    5    7                                                       
CONECT    5    2    4                                                       
CONECT    6    3    7                                                       
CONECT    7    4    6                                                       
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END

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3D PDB for NP0335878 (Ethyl (methylthio)methyl disulfide)
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SMILES for NP0335878 (Ethyl (methylthio)methyl disulfide)
CCSSCSC
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INCHI for NP0335878 (Ethyl (methylthio)methyl disulfide)
InChI=1S/C4H10S3/c1-3-6-7-4-5-2/h3-4H2,1-2H3
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Synonyms
ValueSource
Ethyl (methylthio)methyl disulphideGenerator
2,4,5-TrithiaheptaneHMDB
{[(methylsulphanyl)methyl]disulphanyl}ethaneGenerator
Chemical FormulaC4H10S3
Average Mass154.3170 Da
Monoisotopic Mass153.99446 Da
IUPAC Name{[(methylsulfanyl)methyl]disulfanyl}ethane
Traditional Name{[(methylsulfanyl)methyl]disulfanyl}ethane
CAS Registry NumberNot Available
SMILES
CCSSCSC
InChI Identifier
InChI=1S/C4H10S3/c1-3-6-7-4-5-2/h3-4H2,1-2H3
InChI KeyLGRRPFGGSKUKDE-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 dialkyldisulfides. These are organic compounds containing a disulfide group R-SS-R' where R and R' are both alkyl groups.
KingdomOrganic compounds  
Super ClassOrganosulfur compounds  
ClassOrganic disulfides  
Sub ClassDialkyldisulfides  
Direct ParentDialkyldisulfides  
Alternative Parents
Substituents
  • Dialkyldisulfide
    • 

  • Dialkylthioether
    • 

  • Sulfenyl compound
    • 

  • Thioether
    • 

  • 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
logP2.15ALOGPS
logP2.35ChemAxon
logS-2.5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity43.91 m³·mol⁻¹ChemAxon
Polarizability17.18 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0033047  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB011040  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound85702346  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available