methylsulfonylsulfanyl(113C)methane

C2H6O2S2 — CID 71309795

IUPACmethylsulfonylsulfanyl(113C)methane
SMILESCS(=O)(=O)S[13CH3]
InChIInChI=1S/C2H6O2S2/c1-5-6(2,3)4/h1-2H3/i1+1
InChIKeyXYONNSVDNIRXKZ-OUBTZVSYSA-N
MW127.19 g/mol
LogP0.31
Rot. Bonds1

About methylsulfonylsulfanyl(113C)methane

methylsulfonylsulfanyl(113C)methane (PubChem CID 71309795) has the molecular formula C2H6O2S2 and a molecular weight of 127.19 g/mol. Its IUPAC name is methylsulfonylsulfanyl(113C)methane.

Molecular Properties

Compound Namemethylsulfonylsulfanyl(113C)methane
PubChem CID71309795
Molecular FormulaC2H6O2S2
Molecular Weight127.19 g/mol
Exact Mass126.98
IUPAC Namemethylsulfonylsulfanyl(113C)methane
SMILESCS(=O)(=O)S[13CH3]
InChIInChI=1S/C2H6O2S2/c1-5-6(2,3)4/h1-2H3/i1+1
InChIKeyXYONNSVDNIRXKZ-OUBTZVSYSA-N
XLogP0.31
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methylsulfonylsulfanyl(113C)methane?
The IUPAC name of methylsulfonylsulfanyl(113C)methane (CID 71309795) is methylsulfonylsulfanyl(113C)methane.
What is the SMILES notation for methylsulfonylsulfanyl(113C)methane?
The canonical SMILES for methylsulfonylsulfanyl(113C)methane is CS(=O)(=O)S[13CH3].
What is the InChIKey of methylsulfonylsulfanyl(113C)methane?
The InChIKey is XYONNSVDNIRXKZ-OUBTZVSYSA-N. The full InChI is InChI=1S/C2H6O2S2/c1-5-6(2,3)4/h1-2H3/i1+1.
What are the key properties of methylsulfonylsulfanyl(113C)methane?
methylsulfonylsulfanyl(113C)methane has a molecular weight of 127.19 g/mol, XLogP of 0.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methylsulfonylsulfanyl(113C)methane is sourced from PubChem (CID 71309795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).