2-methyl-1,1-dioxothian-4-one

C6H10O3S — CID 4918347

IUPAC2-methyl-1,1-dioxothian-4-one
SMILESCC1CC(=O)CCS1(=O)=O
InChIInChI=1S/C6H10O3S/c1-5-4-6(7)2-3-10(5,8)9/h5H,2-4H2,1H3
InChIKeyXNGXFTXOAUKHHQ-UHFFFAOYSA-N
MW162.21 g/mol
LogP0.15
Rot. Bonds

About 2-methyl-1,1-dioxothian-4-one

2-methyl-1,1-dioxothian-4-one (PubChem CID 4918347) has the molecular formula C6H10O3S and a molecular weight of 162.21 g/mol. Its IUPAC name is 2-methyl-1,1-dioxothian-4-one.

Molecular Properties

Compound Name2-methyl-1,1-dioxothian-4-one
PubChem CID4918347
Molecular FormulaC6H10O3S
Molecular Weight162.21 g/mol
Exact Mass162.04
IUPAC Name2-methyl-1,1-dioxothian-4-one
SMILESCC1CC(=O)CCS1(=O)=O
InChIInChI=1S/C6H10O3S/c1-5-4-6(7)2-3-10(5,8)9/h5H,2-4H2,1H3
InChIKeyXNGXFTXOAUKHHQ-UHFFFAOYSA-N
XLogP0.15
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 ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-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

Related Compounds

1,1-Dioxo-tetrahydro-thiopyran-4-one
CID 262230
1Lambda4-thiane-1,4-dione
CID 544260
2-Methanesulfonylcyclohexan-1-one
CID 12268302
1Lambda6-thiepane-1,1,4-trione
CID 762663
1-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)ethanone
CID 18715022
5,5-Dimethyl-1lambda~6~-thiane-1,1,3-trione
CID 44190033
Dihydro-2H-thiopyran-3(4H)-one-1,1-dioxide
CID 11815935
1Lambda6-thiepane-1,1,3-trione
CID 15620167
3-Methanesulfonylcyclohexan-1-one
CID 64716295
4-(Methylsulfonyl)cyclohexanone
CID 66940668
Thiocan-5-one 1,1-dioxide
CID 262584
(2R,6S)-2,6-dimethyl-1lambda6-thiane-1,1,4-trione
CID 94034660

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,1-dioxothian-4-one?
The IUPAC name of 2-methyl-1,1-dioxothian-4-one (CID 4918347) is 2-methyl-1,1-dioxothian-4-one.
What is the SMILES notation for 2-methyl-1,1-dioxothian-4-one?
The canonical SMILES for 2-methyl-1,1-dioxothian-4-one is CC1CC(=O)CCS1(=O)=O.
What is the InChIKey of 2-methyl-1,1-dioxothian-4-one?
The InChIKey is XNGXFTXOAUKHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3S/c1-5-4-6(7)2-3-10(5,8)9/h5H,2-4H2,1H3.
What are the key properties of 2-methyl-1,1-dioxothian-4-one?
2-methyl-1,1-dioxothian-4-one has a molecular weight of 162.21 g/mol, XLogP of 0.15, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,1-dioxothian-4-one is sourced from PubChem (CID 4918347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).