3-methyl-1,1-dioxothian-4-one

C6H10O3S — CID 105431933

IUPAC3-methyl-1,1-dioxothian-4-one
SMILESCC1CS(=O)(=O)CCC1=O
InChIInChI=1S/C6H10O3S/c1-5-4-10(8,9)3-2-6(5)7/h5H,2-4H2,1H3
InChIKeyGYEWPLDMCUVYNR-UHFFFAOYSA-N
MW162.21 g/mol
LogP0.01
Rot. Bonds

About 3-methyl-1,1-dioxothian-4-one

3-methyl-1,1-dioxothian-4-one (PubChem CID 105431933) has the molecular formula C6H10O3S and a molecular weight of 162.21 g/mol. Its IUPAC name is 3-methyl-1,1-dioxothian-4-one.

Molecular Properties

Compound Name3-methyl-1,1-dioxothian-4-one
PubChem CID105431933
Molecular FormulaC6H10O3S
Molecular Weight162.21 g/mol
Exact Mass162.04
IUPAC Name3-methyl-1,1-dioxothian-4-one
SMILESCC1CS(=O)(=O)CCC1=O
InChIInChI=1S/C6H10O3S/c1-5-4-10(8,9)3-2-6(5)7/h5H,2-4H2,1H3
InChIKeyGYEWPLDMCUVYNR-UHFFFAOYSA-N
XLogP0.01
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.21
LogP ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-methyl-1,1-dioxothian-4-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-dioxothian-4-one?
The IUPAC name of 3-methyl-1,1-dioxothian-4-one (CID 105431933) is 3-methyl-1,1-dioxothian-4-one.
What is the SMILES notation for 3-methyl-1,1-dioxothian-4-one?
The canonical SMILES for 3-methyl-1,1-dioxothian-4-one is CC1CS(=O)(=O)CCC1=O.
What is the InChIKey of 3-methyl-1,1-dioxothian-4-one?
The InChIKey is GYEWPLDMCUVYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3S/c1-5-4-10(8,9)3-2-6(5)7/h5H,2-4H2,1H3.
What are the key properties of 3-methyl-1,1-dioxothian-4-one?
3-methyl-1,1-dioxothian-4-one has a molecular weight of 162.21 g/mol, XLogP of 0.01, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,1-dioxothian-4-one is sourced from PubChem (CID 105431933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).