1-[4-(2-hydroxy-2,3-dimethylbutyl)sulfanylphenyl]ethanone

C14H20O2S — CID 114496985

IUPAC1-[4-(2-hydroxy-2,3-dimethylbutyl)sulfanylphenyl]ethanone
SMILESCC(=O)c1ccc(SCC(C)(O)C(C)C)cc1
InChIInChI=1S/C14H20O2S/c1-10(2)14(4,16)9-17-13-7-5-12(6-8-13)11(3)15/h5-8,10,16H,9H2,1-4H3
InChIKeyHHJWRTDGJBXCMS-UHFFFAOYSA-N
MW252.38 g/mol
LogP3.39
Rot. Bonds5

About 1-[4-(2-hydroxy-2,3-dimethylbutyl)sulfanylphenyl]ethanone

1-[4-(2-hydroxy-2,3-dimethylbutyl)sulfanylphenyl]ethanone (PubChem CID 114496985) has the molecular formula C14H20O2S and a molecular weight of 252.38 g/mol. Its IUPAC name is 1-[4-(2-hydroxy-2,3-dimethylbutyl)sulfanylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-(2-hydroxy-2,3-dimethylbutyl)sulfanylphenyl]ethanone
PubChem CID114496985
Molecular FormulaC14H20O2S
Molecular Weight252.38 g/mol
Exact Mass252.12
IUPAC Name1-[4-(2-hydroxy-2,3-dimethylbutyl)sulfanylphenyl]ethanone
SMILESCC(=O)c1ccc(SCC(C)(O)C(C)C)cc1
InChIInChI=1S/C14H20O2S/c1-10(2)14(4,16)9-17-13-7-5-12(6-8-13)11(3)15/h5-8,10,16H,9H2,1-4H3
InChIKeyHHJWRTDGJBXCMS-UHFFFAOYSA-N
XLogP3.39
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[(tert-butylamino)methyl]phenyl]sulfanyl-2,3-dimethylbutan-2-ol
CID 114497084
2,3-dimethyl-1-[4-[(2-methylpropylamino)methyl]phenyl]sulfanylbutan-2-ol
CID 114497087
1-[4-(2-ethylbutylsulfanyl)phenyl]ethanone
CID 82925078
2-(4-acetylphenyl)sulfanylpropanoic acid
CID 43627889
4-(2-methylpropylsulfanyl)benzoic acid
CID 16793794
1-[4-[4-(2-methylpropyl)phenyl]sulfanylphenyl]ethanone
CID 57238038
1-[4-(4-acetylphenyl)sulfanylphenyl]ethanone
CID 520243
1-(4-aminosulfanylphenyl)ethanone
CID 129026728
2,3-dimethyl-1-[3-[1-(methylamino)ethyl]phenyl]sulfanylbutan-2-ol
CID 114497016
1-[4-(2-methylsulfonylethylsulfanyl)phenyl]ethanone
CID 63658480
1-(4-aminosulfanylphenyl)ethanone;ethane
CID 142198565
1-[4-(1,1-dihydroxyethyl)phenyl]ethanone
CID 143592266

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxy-2,3-dimethylbutyl)sulfanylphenyl]ethanone?
The IUPAC name of 1-[4-(2-hydroxy-2,3-dimethylbutyl)sulfanylphenyl]ethanone (CID 114496985) is 1-[4-(2-hydroxy-2,3-dimethylbutyl)sulfanylphenyl]ethanone.
What is the SMILES notation for 1-[4-(2-hydroxy-2,3-dimethylbutyl)sulfanylphenyl]ethanone?
The canonical SMILES for 1-[4-(2-hydroxy-2,3-dimethylbutyl)sulfanylphenyl]ethanone is CC(=O)c1ccc(SCC(C)(O)C(C)C)cc1.
What is the InChIKey of 1-[4-(2-hydroxy-2,3-dimethylbutyl)sulfanylphenyl]ethanone?
The InChIKey is HHJWRTDGJBXCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2S/c1-10(2)14(4,16)9-17-13-7-5-12(6-8-13)11(3)15/h5-8,10,16H,9H2,1-4H3.
What are the key properties of 1-[4-(2-hydroxy-2,3-dimethylbutyl)sulfanylphenyl]ethanone?
1-[4-(2-hydroxy-2,3-dimethylbutyl)sulfanylphenyl]ethanone has a molecular weight of 252.38 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-hydroxy-2,3-dimethylbutyl)sulfanylphenyl]ethanone is sourced from PubChem (CID 114496985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).