3-methyl-1,4-oxathian-2-one

C5H8O2S — CID 560339

IUPAC3-methyl-1,4-oxathian-2-one
SMILESCC1SCCOC1=O
InChIInChI=1S/C5H8O2S/c1-4-5(6)7-2-3-8-4/h4H,2-3H2,1H3
InChIKeyBAAGPNKNUHVFMV-UHFFFAOYSA-N
MW132.18 g/mol
LogP0.66
Rot. Bonds

About 3-methyl-1,4-oxathian-2-one

3-methyl-1,4-oxathian-2-one (PubChem CID 560339) has the molecular formula C5H8O2S and a molecular weight of 132.18 g/mol. Its IUPAC name is 3-methyl-1,4-oxathian-2-one.

Molecular Properties

Compound Name3-methyl-1,4-oxathian-2-one
PubChem CID560339
Molecular FormulaC5H8O2S
Molecular Weight132.18 g/mol
Exact Mass132.02
IUPAC Name3-methyl-1,4-oxathian-2-one
SMILESCC1SCCOC1=O
InChIInChI=1S/C5H8O2S/c1-4-5(6)7-2-3-8-4/h4H,2-3H2,1H3
InChIKeyBAAGPNKNUHVFMV-UHFFFAOYSA-N
XLogP0.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.18
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,4-oxathian-2-one?
The IUPAC name of 3-methyl-1,4-oxathian-2-one (CID 560339) is 3-methyl-1,4-oxathian-2-one.
What is the SMILES notation for 3-methyl-1,4-oxathian-2-one?
The canonical SMILES for 3-methyl-1,4-oxathian-2-one is CC1SCCOC1=O.
What is the InChIKey of 3-methyl-1,4-oxathian-2-one?
The InChIKey is BAAGPNKNUHVFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2S/c1-4-5(6)7-2-3-8-4/h4H,2-3H2,1H3.
What are the key properties of 3-methyl-1,4-oxathian-2-one?
3-methyl-1,4-oxathian-2-one has a molecular weight of 132.18 g/mol, XLogP of 0.66, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,4-oxathian-2-one is sourced from PubChem (CID 560339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).