1-(4-hydroxy-4-methylthian-3-yl)ethanone

C8H14O2S — CID 12679442

IUPAC1-(4-hydroxy-4-methylthian-3-yl)ethanone
SMILESCC(=O)C1CSCCC1(C)O
InChIInChI=1S/C8H14O2S/c1-6(9)7-5-11-4-3-8(7,2)10/h7,10H,3-5H2,1-2H3
InChIKeyZGBLOLRGALMFIP-UHFFFAOYSA-N
MW174.26 g/mol
LogP1.08
Rot. Bonds1

About 1-(4-hydroxy-4-methylthian-3-yl)ethanone

1-(4-hydroxy-4-methylthian-3-yl)ethanone (PubChem CID 12679442) has the molecular formula C8H14O2S and a molecular weight of 174.26 g/mol. Its IUPAC name is 1-(4-hydroxy-4-methylthian-3-yl)ethanone.

Molecular Properties

Compound Name1-(4-hydroxy-4-methylthian-3-yl)ethanone
PubChem CID12679442
Molecular FormulaC8H14O2S
Molecular Weight174.26 g/mol
Exact Mass174.07
IUPAC Name1-(4-hydroxy-4-methylthian-3-yl)ethanone
SMILESCC(=O)C1CSCCC1(C)O
InChIInChI=1S/C8H14O2S/c1-6(9)7-5-11-4-3-8(7,2)10/h7,10H,3-5H2,1-2H3
InChIKeyZGBLOLRGALMFIP-UHFFFAOYSA-N
XLogP1.08
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.26
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(4-hydroxy-4-methylthian-3-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-4-methylthian-3-yl)ethanone?
The IUPAC name of 1-(4-hydroxy-4-methylthian-3-yl)ethanone (CID 12679442) is 1-(4-hydroxy-4-methylthian-3-yl)ethanone.
What is the SMILES notation for 1-(4-hydroxy-4-methylthian-3-yl)ethanone?
The canonical SMILES for 1-(4-hydroxy-4-methylthian-3-yl)ethanone is CC(=O)C1CSCCC1(C)O.
What is the InChIKey of 1-(4-hydroxy-4-methylthian-3-yl)ethanone?
The InChIKey is ZGBLOLRGALMFIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S/c1-6(9)7-5-11-4-3-8(7,2)10/h7,10H,3-5H2,1-2H3.
What are the key properties of 1-(4-hydroxy-4-methylthian-3-yl)ethanone?
1-(4-hydroxy-4-methylthian-3-yl)ethanone has a molecular weight of 174.26 g/mol, XLogP of 1.08, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-4-methylthian-3-yl)ethanone is sourced from PubChem (CID 12679442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).