2-methylsulfonyl-1-(thiolan-2-yl)propan-1-one

C8H14O3S2 — CID 104519789

IUPAC2-methylsulfonyl-1-(thiolan-2-yl)propan-1-one
SMILESCC(C(=O)C1CCCS1)S(C)(=O)=O
InChIInChI=1S/C8H14O3S2/c1-6(13(2,10)11)8(9)7-4-3-5-12-7/h6-7H,3-5H2,1-2H3
InChIKeyZXTZAPXUBORFPB-UHFFFAOYSA-N
MW222.33 g/mol
LogP0.88
Rot. Bonds3

About 2-methylsulfonyl-1-(thiolan-2-yl)propan-1-one

2-methylsulfonyl-1-(thiolan-2-yl)propan-1-one (PubChem CID 104519789) has the molecular formula C8H14O3S2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 2-methylsulfonyl-1-(thiolan-2-yl)propan-1-one.

Molecular Properties

Compound Name2-methylsulfonyl-1-(thiolan-2-yl)propan-1-one
PubChem CID104519789
Molecular FormulaC8H14O3S2
Molecular Weight222.33 g/mol
Exact Mass222.04
IUPAC Name2-methylsulfonyl-1-(thiolan-2-yl)propan-1-one
SMILESCC(C(=O)C1CCCS1)S(C)(=O)=O
InChIInChI=1S/C8H14O3S2/c1-6(13(2,10)11)8(9)7-4-3-5-12-7/h6-7H,3-5H2,1-2H3
InChIKeyZXTZAPXUBORFPB-UHFFFAOYSA-N
XLogP0.88
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-methylsulfonyl-1-(thiolan-2-yl)propan-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 2-methylsulfonyl-1-(thiolan-2-yl)propan-1-one?
The IUPAC name of 2-methylsulfonyl-1-(thiolan-2-yl)propan-1-one (CID 104519789) is 2-methylsulfonyl-1-(thiolan-2-yl)propan-1-one.
What is the SMILES notation for 2-methylsulfonyl-1-(thiolan-2-yl)propan-1-one?
The canonical SMILES for 2-methylsulfonyl-1-(thiolan-2-yl)propan-1-one is CC(C(=O)C1CCCS1)S(C)(=O)=O.
What is the InChIKey of 2-methylsulfonyl-1-(thiolan-2-yl)propan-1-one?
The InChIKey is ZXTZAPXUBORFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3S2/c1-6(13(2,10)11)8(9)7-4-3-5-12-7/h6-7H,3-5H2,1-2H3.
What are the key properties of 2-methylsulfonyl-1-(thiolan-2-yl)propan-1-one?
2-methylsulfonyl-1-(thiolan-2-yl)propan-1-one has a molecular weight of 222.33 g/mol, XLogP of 0.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-1-(thiolan-2-yl)propan-1-one is sourced from PubChem (CID 104519789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).