3-hydroxy-5,5-dimethyl-2-phenylsulfanylcyclohex-2-en-1-one

C14H16O2S — CID 2729649

IUPAC3-hydroxy-5,5-dimethyl-2-phenylsulfanylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(Sc2ccccc2)=C(O)C1
InChIInChI=1S/C14H16O2S/c1-14(2)8-11(15)13(12(16)9-14)17-10-6-4-3-5-7-10/h3-7,15H,8-9H2,1-2H3
InChIKeyJPJUFVNCHVWWSO-UHFFFAOYSA-N
MW248.35 g/mol
LogP3.94
Rot. Bonds2

About 3-hydroxy-5,5-dimethyl-2-phenylsulfanylcyclohex-2-en-1-one

3-hydroxy-5,5-dimethyl-2-phenylsulfanylcyclohex-2-en-1-one (PubChem CID 2729649) has the molecular formula C14H16O2S and a molecular weight of 248.35 g/mol. Its IUPAC name is 3-hydroxy-5,5-dimethyl-2-phenylsulfanylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-5,5-dimethyl-2-phenylsulfanylcyclohex-2-en-1-one
PubChem CID2729649
Molecular FormulaC14H16O2S
Molecular Weight248.35 g/mol
Exact Mass248.09
IUPAC Name3-hydroxy-5,5-dimethyl-2-phenylsulfanylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(Sc2ccccc2)=C(O)C1
InChIInChI=1S/C14H16O2S/c1-14(2)8-11(15)13(12(16)9-14)17-10-6-4-3-5-7-10/h3-7,15H,8-9H2,1-2H3
InChIKeyJPJUFVNCHVWWSO-UHFFFAOYSA-N
XLogP3.94
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5,5-dimethyl-2-phenylsulfanylcyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-5,5-dimethyl-2-phenylsulfanylcyclohex-2-en-1-one (CID 2729649) is 3-hydroxy-5,5-dimethyl-2-phenylsulfanylcyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-5,5-dimethyl-2-phenylsulfanylcyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-5,5-dimethyl-2-phenylsulfanylcyclohex-2-en-1-one is CC1(C)CC(=O)C(Sc2ccccc2)=C(O)C1.
What is the InChIKey of 3-hydroxy-5,5-dimethyl-2-phenylsulfanylcyclohex-2-en-1-one?
The InChIKey is JPJUFVNCHVWWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2S/c1-14(2)8-11(15)13(12(16)9-14)17-10-6-4-3-5-7-10/h3-7,15H,8-9H2,1-2H3.
What are the key properties of 3-hydroxy-5,5-dimethyl-2-phenylsulfanylcyclohex-2-en-1-one?
3-hydroxy-5,5-dimethyl-2-phenylsulfanylcyclohex-2-en-1-one has a molecular weight of 248.35 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5,5-dimethyl-2-phenylsulfanylcyclohex-2-en-1-one is sourced from PubChem (CID 2729649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).