3-hydroxy-2-methyl-2-phenylsulfanylcyclohexan-1-one

C13H16O2S — CID 14018872

IUPAC3-hydroxy-2-methyl-2-phenylsulfanylcyclohexan-1-one
SMILESCC1(Sc2ccccc2)C(=O)CCCC1O
InChIInChI=1S/C13H16O2S/c1-13(11(14)8-5-9-12(13)15)16-10-6-3-2-4-7-10/h2-4,6-7,11,14H,5,8-9H2,1H3
InChIKeyBCDQAZMUPGHBID-UHFFFAOYSA-N
MW236.34 g/mol
LogP2.65
Rot. Bonds2

About 3-hydroxy-2-methyl-2-phenylsulfanylcyclohexan-1-one

3-hydroxy-2-methyl-2-phenylsulfanylcyclohexan-1-one (PubChem CID 14018872) has the molecular formula C13H16O2S and a molecular weight of 236.34 g/mol. Its IUPAC name is 3-hydroxy-2-methyl-2-phenylsulfanylcyclohexan-1-one.

Molecular Properties

Compound Name3-hydroxy-2-methyl-2-phenylsulfanylcyclohexan-1-one
PubChem CID14018872
Molecular FormulaC13H16O2S
Molecular Weight236.34 g/mol
Exact Mass236.09
IUPAC Name3-hydroxy-2-methyl-2-phenylsulfanylcyclohexan-1-one
SMILESCC1(Sc2ccccc2)C(=O)CCCC1O
InChIInChI=1S/C13H16O2S/c1-13(11(14)8-5-9-12(13)15)16-10-6-3-2-4-7-10/h2-4,6-7,11,14H,5,8-9H2,1H3
InChIKeyBCDQAZMUPGHBID-UHFFFAOYSA-N
XLogP2.65
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-methyl-2-phenylsulfanylcyclohexan-1-one?
The IUPAC name of 3-hydroxy-2-methyl-2-phenylsulfanylcyclohexan-1-one (CID 14018872) is 3-hydroxy-2-methyl-2-phenylsulfanylcyclohexan-1-one.
What is the SMILES notation for 3-hydroxy-2-methyl-2-phenylsulfanylcyclohexan-1-one?
The canonical SMILES for 3-hydroxy-2-methyl-2-phenylsulfanylcyclohexan-1-one is CC1(Sc2ccccc2)C(=O)CCCC1O.
What is the InChIKey of 3-hydroxy-2-methyl-2-phenylsulfanylcyclohexan-1-one?
The InChIKey is BCDQAZMUPGHBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2S/c1-13(11(14)8-5-9-12(13)15)16-10-6-3-2-4-7-10/h2-4,6-7,11,14H,5,8-9H2,1H3.
What are the key properties of 3-hydroxy-2-methyl-2-phenylsulfanylcyclohexan-1-one?
3-hydroxy-2-methyl-2-phenylsulfanylcyclohexan-1-one has a molecular weight of 236.34 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-methyl-2-phenylsulfanylcyclohexan-1-one is sourced from PubChem (CID 14018872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).