3-methyl-1-(1,4-oxathian-2-yl)butan-1-one

C9H16O2S — CID 79966404

IUPAC3-methyl-1-(1,4-oxathian-2-yl)butan-1-one
SMILESCC(C)CC(=O)C1CSCCO1
InChIInChI=1S/C9H16O2S/c1-7(2)5-8(10)9-6-12-4-3-11-9/h7,9H,3-6H2,1-2H3
InChIKeyOMCLGAKFKNBBQS-UHFFFAOYSA-N
MW188.29 g/mol
LogP1.73
Rot. Bonds3

About 3-methyl-1-(1,4-oxathian-2-yl)butan-1-one

3-methyl-1-(1,4-oxathian-2-yl)butan-1-one (PubChem CID 79966404) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is 3-methyl-1-(1,4-oxathian-2-yl)butan-1-one.

Molecular Properties

Compound Name3-methyl-1-(1,4-oxathian-2-yl)butan-1-one
PubChem CID79966404
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Name3-methyl-1-(1,4-oxathian-2-yl)butan-1-one
SMILESCC(C)CC(=O)C1CSCCO1
InChIInChI=1S/C9H16O2S/c1-7(2)5-8(10)9-6-12-4-3-11-9/h7,9H,3-6H2,1-2H3
InChIKeyOMCLGAKFKNBBQS-UHFFFAOYSA-N
XLogP1.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-methyl-1-(1,4-oxathian-2-yl)butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(1,4-oxathian-2-yl)butan-1-one?
The IUPAC name of 3-methyl-1-(1,4-oxathian-2-yl)butan-1-one (CID 79966404) is 3-methyl-1-(1,4-oxathian-2-yl)butan-1-one.
What is the SMILES notation for 3-methyl-1-(1,4-oxathian-2-yl)butan-1-one?
The canonical SMILES for 3-methyl-1-(1,4-oxathian-2-yl)butan-1-one is CC(C)CC(=O)C1CSCCO1.
What is the InChIKey of 3-methyl-1-(1,4-oxathian-2-yl)butan-1-one?
The InChIKey is OMCLGAKFKNBBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S/c1-7(2)5-8(10)9-6-12-4-3-11-9/h7,9H,3-6H2,1-2H3.
What are the key properties of 3-methyl-1-(1,4-oxathian-2-yl)butan-1-one?
3-methyl-1-(1,4-oxathian-2-yl)butan-1-one has a molecular weight of 188.29 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(1,4-oxathian-2-yl)butan-1-one is sourced from PubChem (CID 79966404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).