4-hydroxy-1-(4-methylsulfanylphenyl)butan-1-one

C11H14O2S — CID 86219757

IUPAC4-hydroxy-1-(4-methylsulfanylphenyl)butan-1-one
SMILESCSc1ccc(C(=O)CCCO)cc1
InChIInChI=1S/C11H14O2S/c1-14-10-6-4-9(5-7-10)11(13)3-2-8-12/h4-7,12H,2-3,8H2,1H3
InChIKeyOEIYOMQMSKRYAL-UHFFFAOYSA-N
MW210.30 g/mol
LogP2.36
Rot. Bonds5

About 4-hydroxy-1-(4-methylsulfanylphenyl)butan-1-one

4-hydroxy-1-(4-methylsulfanylphenyl)butan-1-one (PubChem CID 86219757) has the molecular formula C11H14O2S and a molecular weight of 210.30 g/mol. Its IUPAC name is 4-hydroxy-1-(4-methylsulfanylphenyl)butan-1-one.

Molecular Properties

Compound Name4-hydroxy-1-(4-methylsulfanylphenyl)butan-1-one
PubChem CID86219757
Molecular FormulaC11H14O2S
Molecular Weight210.30 g/mol
Exact Mass210.07
IUPAC Name4-hydroxy-1-(4-methylsulfanylphenyl)butan-1-one
SMILESCSc1ccc(C(=O)CCCO)cc1
InChIInChI=1S/C11H14O2S/c1-14-10-6-4-9(5-7-10)11(13)3-2-8-12/h4-7,12H,2-3,8H2,1H3
InChIKeyOEIYOMQMSKRYAL-UHFFFAOYSA-N
XLogP2.36
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,9-bis(4-methylsulfanylphenyl)nonane-1,9-dione
CID 18183648
5-(4-methylsulfanylphenyl)-5-oxopentanoate
CID 7009060
1,9-bis(4-methylsulfanylphenyl)nonane-1,9-dione;methylsulfanylbenzene
CID 161175426
9-(4-methylsulfanylphenyl)-9-oxononanal
CID 159977926
4-[4-(4-methylsulfanylphenyl)phenyl]-4-oxobutanoic acid
CID 23005244
1-(4-aminophenyl)-4-hydroxybutan-1-one
CID 53407117
4-hydroxy-N-(4-methylsulfanylphenyl)butanamide
CID 79204834
1-(4-fluorophenyl)-5-hydroxypentan-1-one
CID 58518916
3-(4-methylsulfanylphenyl)-3-oxopropanenitrile
CID 79214701
2-(4-ethylphenyl)-1-(4-methylsulfanylphenyl)ethanone
CID 114963469
1-(3,4-difluorophenyl)-4-hydroxybutan-1-one
CID 82112355
3,3,3-trifluoro-1-(4-methylsulfanylphenyl)propan-1-one
CID 18183658

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-(4-methylsulfanylphenyl)butan-1-one?
The IUPAC name of 4-hydroxy-1-(4-methylsulfanylphenyl)butan-1-one (CID 86219757) is 4-hydroxy-1-(4-methylsulfanylphenyl)butan-1-one.
What is the SMILES notation for 4-hydroxy-1-(4-methylsulfanylphenyl)butan-1-one?
The canonical SMILES for 4-hydroxy-1-(4-methylsulfanylphenyl)butan-1-one is CSc1ccc(C(=O)CCCO)cc1.
What is the InChIKey of 4-hydroxy-1-(4-methylsulfanylphenyl)butan-1-one?
The InChIKey is OEIYOMQMSKRYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2S/c1-14-10-6-4-9(5-7-10)11(13)3-2-8-12/h4-7,12H,2-3,8H2,1H3.
What are the key properties of 4-hydroxy-1-(4-methylsulfanylphenyl)butan-1-one?
4-hydroxy-1-(4-methylsulfanylphenyl)butan-1-one has a molecular weight of 210.30 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-(4-methylsulfanylphenyl)butan-1-one is sourced from PubChem (CID 86219757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).