2-(methylsulfinylmethyl)thiirane

C4H8OS2 — CID 91238392

IUPAC2-(methylsulfinylmethyl)thiirane
SMILESCS(=O)CC1CS1
InChIInChI=1S/C4H8OS2/c1-7(5)3-4-2-6-4/h4H,2-3H2,1H3
InChIKeyQWHGXMPPURETJP-UHFFFAOYSA-N
MW136.24 g/mol
LogP0.48
Rot. Bonds2

About 2-(methylsulfinylmethyl)thiirane

2-(methylsulfinylmethyl)thiirane (PubChem CID 91238392) has the molecular formula C4H8OS2 and a molecular weight of 136.24 g/mol. Its IUPAC name is 2-(methylsulfinylmethyl)thiirane.

Molecular Properties

Compound Name2-(methylsulfinylmethyl)thiirane
PubChem CID91238392
Molecular FormulaC4H8OS2
Molecular Weight136.24 g/mol
Exact Mass136.00
IUPAC Name2-(methylsulfinylmethyl)thiirane
SMILESCS(=O)CC1CS1
InChIInChI=1S/C4H8OS2/c1-7(5)3-4-2-6-4/h4H,2-3H2,1H3
InChIKeyQWHGXMPPURETJP-UHFFFAOYSA-N
XLogP0.48
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.24
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(methylsulfinylmethyl)thiirane?
The IUPAC name of 2-(methylsulfinylmethyl)thiirane (CID 91238392) is 2-(methylsulfinylmethyl)thiirane.
What is the SMILES notation for 2-(methylsulfinylmethyl)thiirane?
The canonical SMILES for 2-(methylsulfinylmethyl)thiirane is CS(=O)CC1CS1.
What is the InChIKey of 2-(methylsulfinylmethyl)thiirane?
The InChIKey is QWHGXMPPURETJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8OS2/c1-7(5)3-4-2-6-4/h4H,2-3H2,1H3.
What are the key properties of 2-(methylsulfinylmethyl)thiirane?
2-(methylsulfinylmethyl)thiirane has a molecular weight of 136.24 g/mol, XLogP of 0.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylsulfinylmethyl)thiirane is sourced from PubChem (CID 91238392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).