1-(4-hydroxy-3-methylsulfonyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)ethanone

C11H14O4S2 — CID 20648643

IUPAC1-(4-hydroxy-3-methylsulfonyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)ethanone
SMILESCC(=O)c1sc(S(C)(=O)=O)c2c1CCCC2O
InChIInChI=1S/C11H14O4S2/c1-6(12)10-7-4-3-5-8(13)9(7)11(16-10)17(2,14)15/h8,13H,3-5H2,1-2H3
InChIKeyCJJCIMWIZQXLAQ-UHFFFAOYSA-N
MW274.36 g/mol
LogP1.72
Rot. Bonds2

About 1-(4-hydroxy-3-methylsulfonyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)ethanone

1-(4-hydroxy-3-methylsulfonyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)ethanone (PubChem CID 20648643) has the molecular formula C11H14O4S2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 1-(4-hydroxy-3-methylsulfonyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-hydroxy-3-methylsulfonyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)ethanone
PubChem CID20648643
Molecular FormulaC11H14O4S2
Molecular Weight274.36 g/mol
Exact Mass274.03
IUPAC Name1-(4-hydroxy-3-methylsulfonyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)ethanone
SMILESCC(=O)c1sc(S(C)(=O)=O)c2c1CCCC2O
InChIInChI=1S/C11H14O4S2/c1-6(12)10-7-4-3-5-8(13)9(7)11(16-10)17(2,14)15/h8,13H,3-5H2,1-2H3
InChIKeyCJJCIMWIZQXLAQ-UHFFFAOYSA-N
XLogP1.72
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(4-hydroxy-3-methylsulfonyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)ethanone 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 1-(4-hydroxy-3-methylsulfonyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)ethanone?
The IUPAC name of 1-(4-hydroxy-3-methylsulfonyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)ethanone (CID 20648643) is 1-(4-hydroxy-3-methylsulfonyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)ethanone.
What is the SMILES notation for 1-(4-hydroxy-3-methylsulfonyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)ethanone?
The canonical SMILES for 1-(4-hydroxy-3-methylsulfonyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)ethanone is CC(=O)c1sc(S(C)(=O)=O)c2c1CCCC2O.
What is the InChIKey of 1-(4-hydroxy-3-methylsulfonyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)ethanone?
The InChIKey is CJJCIMWIZQXLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4S2/c1-6(12)10-7-4-3-5-8(13)9(7)11(16-10)17(2,14)15/h8,13H,3-5H2,1-2H3.
What are the key properties of 1-(4-hydroxy-3-methylsulfonyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)ethanone?
1-(4-hydroxy-3-methylsulfonyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)ethanone has a molecular weight of 274.36 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-3-methylsulfonyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)ethanone is sourced from PubChem (CID 20648643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).