1-(1-hydroxycyclohexyl)-2-(4-methylphenyl)sulfanylbutan-1-one

C17H24O2S — CID 15048177

IUPAC1-(1-hydroxycyclohexyl)-2-(4-methylphenyl)sulfanylbutan-1-one
SMILESCCC(Sc1ccc(C)cc1)C(=O)C1(O)CCCCC1
InChIInChI=1S/C17H24O2S/c1-3-15(20-14-9-7-13(2)8-10-14)16(18)17(19)11-5-4-6-12-17/h7-10,15,19H,3-6,11-12H2,1-2H3
InChIKeyYRQBYOCHLCORLL-UHFFFAOYSA-N
MW292.44 g/mol
LogP4.13
Rot. Bonds5

About 1-(1-hydroxycyclohexyl)-2-(4-methylphenyl)sulfanylbutan-1-one

1-(1-hydroxycyclohexyl)-2-(4-methylphenyl)sulfanylbutan-1-one (PubChem CID 15048177) has the molecular formula C17H24O2S and a molecular weight of 292.44 g/mol. Its IUPAC name is 1-(1-hydroxycyclohexyl)-2-(4-methylphenyl)sulfanylbutan-1-one.

Molecular Properties

Compound Name1-(1-hydroxycyclohexyl)-2-(4-methylphenyl)sulfanylbutan-1-one
PubChem CID15048177
Molecular FormulaC17H24O2S
Molecular Weight292.44 g/mol
Exact Mass292.15
IUPAC Name1-(1-hydroxycyclohexyl)-2-(4-methylphenyl)sulfanylbutan-1-one
SMILESCCC(Sc1ccc(C)cc1)C(=O)C1(O)CCCCC1
InChIInChI=1S/C17H24O2S/c1-3-15(20-14-9-7-13(2)8-10-14)16(18)17(19)11-5-4-6-12-17/h7-10,15,19H,3-6,11-12H2,1-2H3
InChIKeyYRQBYOCHLCORLL-UHFFFAOYSA-N
XLogP4.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.44
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxycyclohexyl)-2-(4-methylphenyl)sulfanylbutan-1-one?
The IUPAC name of 1-(1-hydroxycyclohexyl)-2-(4-methylphenyl)sulfanylbutan-1-one (CID 15048177) is 1-(1-hydroxycyclohexyl)-2-(4-methylphenyl)sulfanylbutan-1-one.
What is the SMILES notation for 1-(1-hydroxycyclohexyl)-2-(4-methylphenyl)sulfanylbutan-1-one?
The canonical SMILES for 1-(1-hydroxycyclohexyl)-2-(4-methylphenyl)sulfanylbutan-1-one is CCC(Sc1ccc(C)cc1)C(=O)C1(O)CCCCC1.
What is the InChIKey of 1-(1-hydroxycyclohexyl)-2-(4-methylphenyl)sulfanylbutan-1-one?
The InChIKey is YRQBYOCHLCORLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O2S/c1-3-15(20-14-9-7-13(2)8-10-14)16(18)17(19)11-5-4-6-12-17/h7-10,15,19H,3-6,11-12H2,1-2H3.
What are the key properties of 1-(1-hydroxycyclohexyl)-2-(4-methylphenyl)sulfanylbutan-1-one?
1-(1-hydroxycyclohexyl)-2-(4-methylphenyl)sulfanylbutan-1-one has a molecular weight of 292.44 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxycyclohexyl)-2-(4-methylphenyl)sulfanylbutan-1-one is sourced from PubChem (CID 15048177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).