1-methylsulfanyl-1-sulfinylethane

C3H6OS2 — CID 14025555

IUPAC1-methylsulfanyl-1-sulfinylethane
SMILESCSC(C)=S=O
InChIInChI=1S/C3H6OS2/c1-3(5-2)6-4/h1-2H3
InChIKeyXIMCEBNXTRTJPE-UHFFFAOYSA-N
MW122.21 g/mol
LogP0.71
Rot. Bonds

About 1-methylsulfanyl-1-sulfinylethane

1-methylsulfanyl-1-sulfinylethane (PubChem CID 14025555) has the molecular formula C3H6OS2 and a molecular weight of 122.21 g/mol. Its IUPAC name is 1-methylsulfanyl-1-sulfinylethane.

Molecular Properties

Compound Name1-methylsulfanyl-1-sulfinylethane
PubChem CID14025555
Molecular FormulaC3H6OS2
Molecular Weight122.21 g/mol
Exact Mass121.99
IUPAC Name1-methylsulfanyl-1-sulfinylethane
SMILESCSC(C)=S=O
InChIInChI=1S/C3H6OS2/c1-3(5-2)6-4/h1-2H3
InChIKeyXIMCEBNXTRTJPE-UHFFFAOYSA-N
XLogP0.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.21
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfanyl-1-sulfinylethane?
The IUPAC name of 1-methylsulfanyl-1-sulfinylethane (CID 14025555) is 1-methylsulfanyl-1-sulfinylethane.
What is the SMILES notation for 1-methylsulfanyl-1-sulfinylethane?
The canonical SMILES for 1-methylsulfanyl-1-sulfinylethane is CSC(C)=S=O.
What is the InChIKey of 1-methylsulfanyl-1-sulfinylethane?
The InChIKey is XIMCEBNXTRTJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6OS2/c1-3(5-2)6-4/h1-2H3.
What are the key properties of 1-methylsulfanyl-1-sulfinylethane?
1-methylsulfanyl-1-sulfinylethane has a molecular weight of 122.21 g/mol, XLogP of 0.71, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfanyl-1-sulfinylethane is sourced from PubChem (CID 14025555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).