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

C14H16OS — CID 12504866

IUPAC5,5-dimethyl-3-phenylsulfanylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(Sc2ccccc2)C1
InChIInChI=1S/C14H16OS/c1-14(2)9-11(15)8-13(10-14)16-12-6-4-3-5-7-12/h3-8H,9-10H2,1-2H3
InChIKeyWBOIOGDUVSHSJX-UHFFFAOYSA-N
MW232.35 g/mol
LogP4.05
Rot. Bonds2

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

5,5-dimethyl-3-phenylsulfanylcyclohex-2-en-1-one (PubChem CID 12504866) has the molecular formula C14H16OS and a molecular weight of 232.35 g/mol. Its IUPAC name is 5,5-dimethyl-3-phenylsulfanylcyclohex-2-en-1-one.

Molecular Properties

Compound Name5,5-dimethyl-3-phenylsulfanylcyclohex-2-en-1-one
PubChem CID12504866
Molecular FormulaC14H16OS
Molecular Weight232.35 g/mol
Exact Mass232.09
IUPAC Name5,5-dimethyl-3-phenylsulfanylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(Sc2ccccc2)C1
InChIInChI=1S/C14H16OS/c1-14(2)9-11(15)8-13(10-14)16-12-6-4-3-5-7-12/h3-8H,9-10H2,1-2H3
InChIKeyWBOIOGDUVSHSJX-UHFFFAOYSA-N
XLogP4.05
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-Methyl-5-[(4-methylphenyl)sulfanyl]cyclohexa-2,5-diene-1,4-dione
CID 276581
3-Hydroxy-5,5-dimethyl-2-(phenylthio)cyclohex-2-en-1-one
CID 2729649
S-phenyl cyclohexanecarbothioate
CID 10900146
2-Ethyl-4-isobutyl-3-phenylsulfanyl-5-thioxo-cyclohex-2-en-1-one
CID 3008253
6-Ethyl-4-methyl-5-phenylsulfanyl-cyclohex-4-ene-1,3-dione
CID 3008267
6-Butyl-4-methyl-5-phenylsulfanyl-cyclohex-4-ene-1,3-dione
CID 3008268
3-(Phenylsulfanyl)-2-cyclohexen-1-one
CID 4356702
3,3-Dimethyl-1-(phenylsulfanyl)butan-2-one
CID 4423486
6-(Phenylthio)-2-hexanone
CID 10465662
3-(Phenylthio)hexane-2-one
CID 11117277
2-Pentanone, 4-methyl-4-(phenylthio)-
CID 11287250
4-(t-Butyl)-2-phenylthiocyclohexanone
CID 13202672

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-phenylsulfanylcyclohex-2-en-1-one?
The IUPAC name of 5,5-dimethyl-3-phenylsulfanylcyclohex-2-en-1-one (CID 12504866) is 5,5-dimethyl-3-phenylsulfanylcyclohex-2-en-1-one.
What is the SMILES notation for 5,5-dimethyl-3-phenylsulfanylcyclohex-2-en-1-one?
The canonical SMILES for 5,5-dimethyl-3-phenylsulfanylcyclohex-2-en-1-one is CC1(C)CC(=O)C=C(Sc2ccccc2)C1.
What is the InChIKey of 5,5-dimethyl-3-phenylsulfanylcyclohex-2-en-1-one?
The InChIKey is WBOIOGDUVSHSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16OS/c1-14(2)9-11(15)8-13(10-14)16-12-6-4-3-5-7-12/h3-8H,9-10H2,1-2H3.
What are the key properties of 5,5-dimethyl-3-phenylsulfanylcyclohex-2-en-1-one?
5,5-dimethyl-3-phenylsulfanylcyclohex-2-en-1-one has a molecular weight of 232.35 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-phenylsulfanylcyclohex-2-en-1-one is sourced from PubChem (CID 12504866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).