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Showing NP-Card for methyl methylthiomethyl disulfide (NP0006809)

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Record Information
Version2.0
Created at2020-12-09 03:44:15 UTC
Updated at2021-08-19 23:59:43 UTC
NP-MRD IDNP0006809
Secondary Accession NumbersNone
Natural Product Identification
Common Namemethyl methylthiomethyl disulfide
Provided ByNPAtlasNPAtlas Logo
DescriptionMethyl (methylthio)methyl disulfide, also known as (methyldisulfanyl)(methylsulfanyl)methane or (methyldithio)(methylthio)-methane, 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. methyl methylthiomethyl disulfide is found in Streptomyces. Based on a literature review very few articles have been published on Methyl (methylthio)methyl disulfide.
Structure
Data?1624574850
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0006809 (methyl methylthiomethyl disulfide)


  Mrv1652306242118353D          

 14 13  0  0  0  0            999 V2000
    2.3333    1.2248    0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0707    0.0452   -0.5579 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8752   -1.3253    0.6200 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7315   -1.1805    1.4352 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8056    0.4607    0.6479 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8368    0.0174   -0.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3453    0.8155   -0.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1419    1.4915    1.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2562    2.1130   -0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6857   -1.2457    1.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9304   -2.3116    0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7338   -1.0283   -1.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9173    0.1900   -0.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6138    0.7332   -1.5916 H   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
Download

3D MOL for NP0006809 (methyl methylthiomethyl disulfide)

     RDKit          3D

 14 13  0  0  0  0  0  0  0  0999 V2000
    2.3333    1.2248    0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0707    0.0452   -0.5579 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8752   -1.3253    0.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7315   -1.1805    1.4352 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8056    0.4607    0.6479 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8368    0.0174   -0.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3453    0.8155   -0.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1419    1.4915    1.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2562    2.1130   -0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6857   -1.2457    1.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9304   -2.3116    0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7338   -1.0283   -1.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9173    0.1900   -0.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6138    0.7332   -1.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  3 10  1  0
  3 11  1  0
  6 12  1  0
  6 13  1  0
  6 14  1  0
M  END
Download

3D SDF for NP0006809 (methyl methylthiomethyl disulfide)


  Mrv1652306242118353D          

 14 13  0  0  0  0            999 V2000
    2.3333    1.2248    0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0707    0.0452   -0.5579 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8752   -1.3253    0.6200 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7315   -1.1805    1.4352 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8056    0.4607    0.6479 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8368    0.0174   -0.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3453    0.8155   -0.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1419    1.4915    1.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2562    2.1130   -0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6857   -1.2457    1.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9304   -2.3116    0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7338   -1.0283   -1.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9173    0.1900   -0.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6138    0.7332   -1.5916 H   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006809

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])([H])SSC([H])([H])SC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C3H8S3/c1-4-3-6-5-2/h3H2,1-2H3

> <INCHI_KEY>
MYIOBINSHMEDEY-UHFFFAOYSA-N

> <FORMULA>
C3H8S3

> <MOLECULAR_WEIGHT>
140.291

> <EXACT_MASS>
139.978812326

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
15.020872741971255

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(methyldisulfanyl)(methylsulfanyl)methane

> <ALOGPS_LOGP>
1.78

> <JCHEM_LOGP>
2.0218431126666667

> <ALOGPS_LOGS>
-2.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
39.186

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.95e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(methyldisulfanyl)(methylsulfanyl)methane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0006809 (methyl methylthiomethyl disulfide)

     RDKit          3D

 14 13  0  0  0  0  0  0  0  0999 V2000
    2.3333    1.2248    0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0707    0.0452   -0.5579 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8752   -1.3253    0.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7315   -1.1805    1.4352 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8056    0.4607    0.6479 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8368    0.0174   -0.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3453    0.8155   -0.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1419    1.4915    1.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2562    2.1130   -0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6857   -1.2457    1.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9304   -2.3116    0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7338   -1.0283   -1.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9173    0.1900   -0.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6138    0.7332   -1.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  3 10  1  0
  3 11  1  0
  6 12  1  0
  6 13  1  0
  6 14  1  0
M  END
Download

PDB for NP0006809 (methyl methylthiomethyl disulfide)

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       2.333   1.225   0.015  0.00  0.00           C+0
HETATM    2  S   UNK     0       1.071   0.045  -0.558  0.00  0.00           S+0
HETATM    3  C   UNK     0       0.875  -1.325   0.620  0.00  0.00           C+0
HETATM    4  S   UNK     0      -0.732  -1.181   1.435  0.00  0.00           S+0
HETATM    5  S   UNK     0      -1.806   0.461   0.648  0.00  0.00           S+0
HETATM    6  C   UNK     0      -2.837   0.017  -0.761  0.00  0.00           C+0
HETATM    7  H   UNK     0       3.345   0.816  -0.145  0.00  0.00           H+0
HETATM    8  H   UNK     0       2.142   1.492   1.067  0.00  0.00           H+0
HETATM    9  H   UNK     0       2.256   2.113  -0.650  0.00  0.00           H+0
HETATM   10  H   UNK     0       1.686  -1.246   1.385  0.00  0.00           H+0
HETATM   11  H   UNK     0       0.930  -2.312   0.113  0.00  0.00           H+0
HETATM   12  H   UNK     0      -2.734  -1.028  -1.080  0.00  0.00           H+0
HETATM   13  H   UNK     0      -3.917   0.190  -0.528  0.00  0.00           H+0
HETATM   14  H   UNK     0      -2.614   0.733  -1.592  0.00  0.00           H+0
CONECT    1    2    7    8    9                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   10   11                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5   12   13   14                                             
CONECT    7    1                                                            
CONECT    8    1                                                            
CONECT    9    1                                                            
CONECT   10    3                                                            
CONECT   11    3                                                            
CONECT   12    6                                                            
CONECT   13    6                                                            
CONECT   14    6                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END
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3D PDB for NP0006809 (methyl methylthiomethyl disulfide)

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SMILES for NP0006809 (methyl methylthiomethyl disulfide)
[H]C([H])([H])SSC([H])([H])SC([H])([H])[H]
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INCHI for NP0006809 (methyl methylthiomethyl disulfide)
InChI=1S/C3H8S3/c1-4-3-6-5-2/h3H2,1-2H3
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View in JSmolView NMR Assignments
Synonyms
ValueSource
Methyl (methylthio)methyl disulphideGenerator
(Methyldisulfanyl)(methylsulfanyl)methaneHMDB
(Methyldithio)(methylthio)-methaneHMDB
1-(Methylthio)dimethyl disulfideHMDB
2,3,5-TrithiahexaneHMDB
2,4,5-TrithiahexaneHMDB
Disulfide, methyl (methylthio)methylHMDB
Methyl methylthiomethyl disulfideHMDB
Methyl(methylthio)methyl disulphideHMDB
(Methyldisulphanyl)(methylsulphanyl)methaneHMDB
Chemical FormulaC3H8S3
Average Mass140.2910 Da
Monoisotopic Mass139.97881 Da
IUPAC Name(methyldisulfanyl)(methylsulfanyl)methane
Traditional Name(methyldisulfanyl)(methylsulfanyl)methane
CAS Registry NumberNot Available
SMILES
CSCSSC
InChI Identifier
InChI=1S/C3H8S3/c1-4-3-6-5-2/h3H2,1-2H3
InChI KeyMYIOBINSHMEDEY-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
StreptomycesNPAtlas
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 ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point56.00 to   58.00 °C. @    8.00 mm HgThe Good Scents Company Information System
Water Solubility1770 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.586 (est)The Good Scents Company Information System
Predicted Properties
PropertyValueSource
logP1.78ALOGPS
logP2.02ChemAxon
logS-2.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity39.19 m³·mol⁻¹ChemAxon
Polarizability15.02 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA000854  
HMDB IDHMDB0031875  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB008560  
KNApSAcK IDNot Available
Chemspider ID84175  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound93236  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDrw1494741  
References
General References