1-(2-hydroxycyclohexyl)-1-phenylsulfanylpropan-2-one

C15H20O2S — CID 10730352

IUPAC1-(2-hydroxycyclohexyl)-1-phenylsulfanylpropan-2-one
SMILESCC(=O)C(Sc1ccccc1)C1CCCCC1O
InChIInChI=1S/C15H20O2S/c1-11(16)15(13-9-5-6-10-14(13)17)18-12-7-3-2-4-8-12/h2-4,7-8,13-15,17H,5-6,9-10H2,1H3
InChIKeyLRLXUOYPJKIQGT-UHFFFAOYSA-N
MW264.39 g/mol
LogP3.29
Rot. Bonds4

About 1-(2-hydroxycyclohexyl)-1-phenylsulfanylpropan-2-one

1-(2-hydroxycyclohexyl)-1-phenylsulfanylpropan-2-one (PubChem CID 10730352) has the molecular formula C15H20O2S and a molecular weight of 264.39 g/mol. Its IUPAC name is 1-(2-hydroxycyclohexyl)-1-phenylsulfanylpropan-2-one.

Molecular Properties

Compound Name1-(2-hydroxycyclohexyl)-1-phenylsulfanylpropan-2-one
PubChem CID10730352
Molecular FormulaC15H20O2S
Molecular Weight264.39 g/mol
Exact Mass264.12
IUPAC Name1-(2-hydroxycyclohexyl)-1-phenylsulfanylpropan-2-one
SMILESCC(=O)C(Sc1ccccc1)C1CCCCC1O
InChIInChI=1S/C15H20O2S/c1-11(16)15(13-9-5-6-10-14(13)17)18-12-7-3-2-4-8-12/h2-4,7-8,13-15,17H,5-6,9-10H2,1H3
InChIKeyLRLXUOYPJKIQGT-UHFFFAOYSA-N
XLogP3.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxycyclohexyl)-1-phenylsulfanylpropan-2-one?
The IUPAC name of 1-(2-hydroxycyclohexyl)-1-phenylsulfanylpropan-2-one (CID 10730352) is 1-(2-hydroxycyclohexyl)-1-phenylsulfanylpropan-2-one.
What is the SMILES notation for 1-(2-hydroxycyclohexyl)-1-phenylsulfanylpropan-2-one?
The canonical SMILES for 1-(2-hydroxycyclohexyl)-1-phenylsulfanylpropan-2-one is CC(=O)C(Sc1ccccc1)C1CCCCC1O.
What is the InChIKey of 1-(2-hydroxycyclohexyl)-1-phenylsulfanylpropan-2-one?
The InChIKey is LRLXUOYPJKIQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2S/c1-11(16)15(13-9-5-6-10-14(13)17)18-12-7-3-2-4-8-12/h2-4,7-8,13-15,17H,5-6,9-10H2,1H3.
What are the key properties of 1-(2-hydroxycyclohexyl)-1-phenylsulfanylpropan-2-one?
1-(2-hydroxycyclohexyl)-1-phenylsulfanylpropan-2-one has a molecular weight of 264.39 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxycyclohexyl)-1-phenylsulfanylpropan-2-one is sourced from PubChem (CID 10730352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).