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

C13H16O2S — CID 105498127

IUPAC1-[2-(3-hydroxythian-3-yl)phenyl]ethanone
SMILESCC(=O)c1ccccc1C1(O)CCCSC1
InChIInChI=1S/C13H16O2S/c1-10(14)11-5-2-3-6-12(11)13(15)7-4-8-16-9-13/h2-3,5-6,15H,4,7-9H2,1H3
InChIKeyPXFYMUOKSZPOGB-UHFFFAOYSA-N
MW236.34 g/mol
LogP2.60
Rot. Bonds2

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

1-[2-(3-hydroxythian-3-yl)phenyl]ethanone (PubChem CID 105498127) has the molecular formula C13H16O2S and a molecular weight of 236.34 g/mol. Its IUPAC name is 1-[2-(3-hydroxythian-3-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-(3-hydroxythian-3-yl)phenyl]ethanone
PubChem CID105498127
Molecular FormulaC13H16O2S
Molecular Weight236.34 g/mol
Exact Mass236.09
IUPAC Name1-[2-(3-hydroxythian-3-yl)phenyl]ethanone
SMILESCC(=O)c1ccccc1C1(O)CCCSC1
InChIInChI=1S/C13H16O2S/c1-10(14)11-5-2-3-6-12(11)13(15)7-4-8-16-9-13/h2-3,5-6,15H,4,7-9H2,1H3
InChIKeyPXFYMUOKSZPOGB-UHFFFAOYSA-N
XLogP2.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-methylphenyl)thian-3-ol
CID 83688255
(3S)-3-(2-bromophenyl)thian-3-ol
CID 125041514
(3S)-3-(2-methoxyphenyl)thian-3-ol
CID 124510302
1-[2-(4-hydroxy-1-methylpiperidin-4-yl)phenyl]ethanone
CID 105493011
(3R)-3-phenylthian-3-ol
CID 124510207
1-[2-[1-(dimethylamino)cyclopentyl]phenyl]ethanone
CID 115038480
3-(3-methylphenyl)thian-3-ol
CID 83688253
1-[2-[(2R)-2-methylpyrrolidin-2-yl]phenyl]ethanone
CID 124704358
3-(4-methoxyphenyl)thian-3-ol
CID 83691900
3-(4-fluorophenyl)thian-3-ol
CID 83689164
[2-(1-hydroxycyclohexyl)phenyl]-[2-(2,4,6-trimethylbenzoyl)phenyl]methanone
CID 121433859
[2-(1-hydroxycyclohexyl)phenyl]-piperidin-4-ylmethanone
CID 141436195

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-hydroxythian-3-yl)phenyl]ethanone?
The IUPAC name of 1-[2-(3-hydroxythian-3-yl)phenyl]ethanone (CID 105498127) is 1-[2-(3-hydroxythian-3-yl)phenyl]ethanone.
What is the SMILES notation for 1-[2-(3-hydroxythian-3-yl)phenyl]ethanone?
The canonical SMILES for 1-[2-(3-hydroxythian-3-yl)phenyl]ethanone is CC(=O)c1ccccc1C1(O)CCCSC1.
What is the InChIKey of 1-[2-(3-hydroxythian-3-yl)phenyl]ethanone?
The InChIKey is PXFYMUOKSZPOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2S/c1-10(14)11-5-2-3-6-12(11)13(15)7-4-8-16-9-13/h2-3,5-6,15H,4,7-9H2,1H3.
What are the key properties of 1-[2-(3-hydroxythian-3-yl)phenyl]ethanone?
1-[2-(3-hydroxythian-3-yl)phenyl]ethanone has a molecular weight of 236.34 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-hydroxythian-3-yl)phenyl]ethanone is sourced from PubChem (CID 105498127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).