1-[3-(thian-2-yl)phenyl]ethanone

C13H16OS — CID 105476785

IUPAC1-[3-(thian-2-yl)phenyl]ethanone
SMILESCC(=O)c1cccc(C2CCCCS2)c1
InChIInChI=1S/C13H16OS/c1-10(14)11-5-4-6-12(9-11)13-7-2-3-8-15-13/h4-6,9,13H,2-3,7-8H2,1H3
InChIKeyZVVUVXZFLQGGRL-UHFFFAOYSA-N
MW220.34 g/mol
LogP3.85
Rot. Bonds2

About 1-[3-(thian-2-yl)phenyl]ethanone

1-[3-(thian-2-yl)phenyl]ethanone (PubChem CID 105476785) has the molecular formula C13H16OS and a molecular weight of 220.34 g/mol. Its IUPAC name is 1-[3-(thian-2-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-(thian-2-yl)phenyl]ethanone
PubChem CID105476785
Molecular FormulaC13H16OS
Molecular Weight220.34 g/mol
Exact Mass220.09
IUPAC Name1-[3-(thian-2-yl)phenyl]ethanone
SMILESCC(=O)c1cccc(C2CCCCS2)c1
InChIInChI=1S/C13H16OS/c1-10(14)11-5-4-6-12(9-11)13-7-2-3-8-15-13/h4-6,9,13H,2-3,7-8H2,1H3
InChIKeyZVVUVXZFLQGGRL-UHFFFAOYSA-N
XLogP3.85
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[3-(thian-2-yl)phenyl]ethanone 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

3-(thian-2-yl)aniline
CID 105447669
1-[3-(thiolan-3-yl)phenyl]ethanone
CID 84779240
1-[3-(thietan-3-yl)phenyl]ethanone
CID 84664307
1-[3-(1,3-dioxan-2-yl)phenyl]ethanone
CID 59248607
1-[3-(4,4-dimethylcyclohexyl)phenyl]ethanone
CID 84693841
1-(3-cyclohexyloxyphenyl)ethanone
CID 43208744
1-[3-(5-amino-6-methylpiperidin-2-yl)phenyl]ethanone
CID 165483274
(3-acetylphenyl) cyclohexanecarboxylate
CID 86975498
1-[3-(3-fluorothiolan-3-yl)phenyl]ethanone
CID 84725536
1-[3-(cyclobutylmethyl)phenyl]ethanone
CID 115017585
1-[3-(thian-3-ylmethyl)phenyl]ethanone
CID 105495401
methyl 3-cyclohexylbenzoate
CID 67160762

Frequently Asked Questions

What is the IUPAC name of 1-[3-(thian-2-yl)phenyl]ethanone?
The IUPAC name of 1-[3-(thian-2-yl)phenyl]ethanone (CID 105476785) is 1-[3-(thian-2-yl)phenyl]ethanone.
What is the SMILES notation for 1-[3-(thian-2-yl)phenyl]ethanone?
The canonical SMILES for 1-[3-(thian-2-yl)phenyl]ethanone is CC(=O)c1cccc(C2CCCCS2)c1.
What is the InChIKey of 1-[3-(thian-2-yl)phenyl]ethanone?
The InChIKey is ZVVUVXZFLQGGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16OS/c1-10(14)11-5-4-6-12(9-11)13-7-2-3-8-15-13/h4-6,9,13H,2-3,7-8H2,1H3.
What are the key properties of 1-[3-(thian-2-yl)phenyl]ethanone?
1-[3-(thian-2-yl)phenyl]ethanone has a molecular weight of 220.34 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(thian-2-yl)phenyl]ethanone is sourced from PubChem (CID 105476785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).