4-(2-hydroxyethylsulfanyl)-4-phenylbutan-2-one

C12H16O2S — CID 101224667

IUPAC4-(2-hydroxyethylsulfanyl)-4-phenylbutan-2-one
SMILESCC(=O)CC(SCCO)c1ccccc1
InChIInChI=1S/C12H16O2S/c1-10(14)9-12(15-8-7-13)11-5-3-2-4-6-11/h2-6,12-13H,7-9H2,1H3
InChIKeyLNASWOYTJKRXFD-UHFFFAOYSA-N
MW224.32 g/mol
LogP2.43
Rot. Bonds6

About 4-(2-hydroxyethylsulfanyl)-4-phenylbutan-2-one

4-(2-hydroxyethylsulfanyl)-4-phenylbutan-2-one (PubChem CID 101224667) has the molecular formula C12H16O2S and a molecular weight of 224.32 g/mol. Its IUPAC name is 4-(2-hydroxyethylsulfanyl)-4-phenylbutan-2-one.

Molecular Properties

Compound Name4-(2-hydroxyethylsulfanyl)-4-phenylbutan-2-one
PubChem CID101224667
Molecular FormulaC12H16O2S
Molecular Weight224.32 g/mol
Exact Mass224.09
IUPAC Name4-(2-hydroxyethylsulfanyl)-4-phenylbutan-2-one
SMILESCC(=O)CC(SCCO)c1ccccc1
InChIInChI=1S/C12H16O2S/c1-10(14)9-12(15-8-7-13)11-5-3-2-4-6-11/h2-6,12-13H,7-9H2,1H3
InChIKeyLNASWOYTJKRXFD-UHFFFAOYSA-N
XLogP2.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 2876
2-(Ethylthio)-1-phenylethan-1-one
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2-(2-Hydroxyethylsulfanyl)naphthalene-1,4-dione
CID 288087
5-Benzyl-3-sec-butyl-dihydro-thiophen-2-one
CID 10014925
2-((2-Phenylethyl)thio)ethanol
CID 19605
3-Benzyl-2-hydroxy-6-methyl-4H-thiopyran-4-one
CID 209655
2-(2-Hydroxypropylsulfanyl)-3-methylnaphthalene-1,4-dione
CID 10061255
2-(3-Hydroxybutan-2-ylsulfanyl)-3-methylnaphthalene-1,4-dione
CID 10107508
2-(3-Hydroxypropylsulfanyl)-3-methylnaphthalene-1,4-dione
CID 44325112
2-(4-Hydroxybutylsulfanyl)-3-methylnaphthalene-1,4-dione
CID 44325122
S-benzyl (9Z,12Z)-octadeca-9,12-dienethioate
CID 162651555
4-benzyl-3-hydroxy-2-methyl-2H-thiophen-5-one
CID 135964438

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyethylsulfanyl)-4-phenylbutan-2-one?
The IUPAC name of 4-(2-hydroxyethylsulfanyl)-4-phenylbutan-2-one (CID 101224667) is 4-(2-hydroxyethylsulfanyl)-4-phenylbutan-2-one.
What is the SMILES notation for 4-(2-hydroxyethylsulfanyl)-4-phenylbutan-2-one?
The canonical SMILES for 4-(2-hydroxyethylsulfanyl)-4-phenylbutan-2-one is CC(=O)CC(SCCO)c1ccccc1.
What is the InChIKey of 4-(2-hydroxyethylsulfanyl)-4-phenylbutan-2-one?
The InChIKey is LNASWOYTJKRXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S/c1-10(14)9-12(15-8-7-13)11-5-3-2-4-6-11/h2-6,12-13H,7-9H2,1H3.
What are the key properties of 4-(2-hydroxyethylsulfanyl)-4-phenylbutan-2-one?
4-(2-hydroxyethylsulfanyl)-4-phenylbutan-2-one has a molecular weight of 224.32 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyethylsulfanyl)-4-phenylbutan-2-one is sourced from PubChem (CID 101224667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).