1-[3-(thietan-3-yl)phenyl]ethanone

C11H12OS — CID 84664307

IUPAC1-[3-(thietan-3-yl)phenyl]ethanone
SMILESCC(=O)c1cccc(C2CSC2)c1
InChIInChI=1S/C11H12OS/c1-8(12)9-3-2-4-10(5-9)11-6-13-7-11/h2-5,11H,6-7H2,1H3
InChIKeySFXFJOAQUHPRJN-UHFFFAOYSA-N
MW192.28 g/mol
LogP2.72
Rot. Bonds2

About 1-[3-(thietan-3-yl)phenyl]ethanone

1-[3-(thietan-3-yl)phenyl]ethanone (PubChem CID 84664307) has the molecular formula C11H12OS and a molecular weight of 192.28 g/mol. Its IUPAC name is 1-[3-(thietan-3-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-(thietan-3-yl)phenyl]ethanone
PubChem CID84664307
Molecular FormulaC11H12OS
Molecular Weight192.28 g/mol
Exact Mass192.06
IUPAC Name1-[3-(thietan-3-yl)phenyl]ethanone
SMILESCC(=O)c1cccc(C2CSC2)c1
InChIInChI=1S/C11H12OS/c1-8(12)9-3-2-4-10(5-9)11-6-13-7-11/h2-5,11H,6-7H2,1H3
InChIKeySFXFJOAQUHPRJN-UHFFFAOYSA-N
XLogP2.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.28
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(thiolan-3-yl)phenyl]ethanone
CID 84779240
3-amino-1-[3-(thietan-3-yl)phenyl]propan-1-one
CID 117316972
1-[3-(4,4-dimethylcyclohexyl)phenyl]ethanone
CID 84693841
1-[3-(1,3-dioxan-2-yl)phenyl]ethanone
CID 59248607
1-[3-(thian-2-yl)phenyl]ethanone
CID 105476785
1-[3-[(1R,5S)-8-(2-aminoethyl)-8-azabicyclo[3.2.1]octan-3-yl]phenyl]ethanone
CID 158509553
1-[3-(3-fluorothiolan-3-yl)phenyl]ethanone
CID 84725536
1-[3-chloro-4-(thiolan-3-yl)phenyl]ethanone
CID 84702269
sodium 3-acetylphenolate
CID 23687390
(3-cyclobutylphenyl)-thiomorpholin-3-ylmethanone
CID 114607772
1-[3-(5-amino-6-methylpiperidin-2-yl)phenyl]ethanone
CID 165483274
3-(3-isocyanatophenyl)thietane
CID 83915515

Frequently Asked Questions

What is the IUPAC name of 1-[3-(thietan-3-yl)phenyl]ethanone?
The IUPAC name of 1-[3-(thietan-3-yl)phenyl]ethanone (CID 84664307) is 1-[3-(thietan-3-yl)phenyl]ethanone.
What is the SMILES notation for 1-[3-(thietan-3-yl)phenyl]ethanone?
The canonical SMILES for 1-[3-(thietan-3-yl)phenyl]ethanone is CC(=O)c1cccc(C2CSC2)c1.
What is the InChIKey of 1-[3-(thietan-3-yl)phenyl]ethanone?
The InChIKey is SFXFJOAQUHPRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12OS/c1-8(12)9-3-2-4-10(5-9)11-6-13-7-11/h2-5,11H,6-7H2,1H3.
What are the key properties of 1-[3-(thietan-3-yl)phenyl]ethanone?
1-[3-(thietan-3-yl)phenyl]ethanone has a molecular weight of 192.28 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(thietan-3-yl)phenyl]ethanone is sourced from PubChem (CID 84664307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).