2-methyl-1,3-oxathiane 3-oxide

C5H10O2S — CID 20514323

IUPAC2-methyl-1,3-oxathiane 3-oxide
SMILESCC1OCCCS1=O
InChIInChI=1S/C5H10O2S/c1-5-7-3-2-4-8(5)6/h5H,2-4H2,1H3
InChIKeyWULQMTZVHQLGSB-UHFFFAOYSA-N
MW134.20 g/mol
LogP0.50
Rot. Bonds

About 2-methyl-1,3-oxathiane 3-oxide

2-methyl-1,3-oxathiane 3-oxide (PubChem CID 20514323) has the molecular formula C5H10O2S and a molecular weight of 134.20 g/mol. Its IUPAC name is 2-methyl-1,3-oxathiane 3-oxide.

Molecular Properties

Compound Name2-methyl-1,3-oxathiane 3-oxide
PubChem CID20514323
Molecular FormulaC5H10O2S
Molecular Weight134.20 g/mol
Exact Mass134.04
IUPAC Name2-methyl-1,3-oxathiane 3-oxide
SMILESCC1OCCCS1=O
InChIInChI=1S/C5H10O2S/c1-5-7-3-2-4-8(5)6/h5H,2-4H2,1H3
InChIKeyWULQMTZVHQLGSB-UHFFFAOYSA-N
XLogP0.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.20
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,3-oxathiane 3-oxide?
The IUPAC name of 2-methyl-1,3-oxathiane 3-oxide (CID 20514323) is 2-methyl-1,3-oxathiane 3-oxide.
What is the SMILES notation for 2-methyl-1,3-oxathiane 3-oxide?
The canonical SMILES for 2-methyl-1,3-oxathiane 3-oxide is CC1OCCCS1=O.
What is the InChIKey of 2-methyl-1,3-oxathiane 3-oxide?
The InChIKey is WULQMTZVHQLGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O2S/c1-5-7-3-2-4-8(5)6/h5H,2-4H2,1H3.
What are the key properties of 2-methyl-1,3-oxathiane 3-oxide?
2-methyl-1,3-oxathiane 3-oxide has a molecular weight of 134.20 g/mol, XLogP of 0.50, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,3-oxathiane 3-oxide is sourced from PubChem (CID 20514323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).