(5R,6S)-2,5,6-trimethyl-6-(phenylsulfanylmethyl)cyclohex-2-en-1-one

C16H20OS — CID 133083314

IUPAC(5R,6S)-2,5,6-trimethyl-6-(phenylsulfanylmethyl)cyclohex-2-en-1-one
SMILESCC1=CC[C@@H](C)[C@](C)(CSc2ccccc2)C1=O
InChIInChI=1S/C16H20OS/c1-12-9-10-13(2)16(3,15(12)17)11-18-14-7-5-4-6-8-14/h4-9,13H,10-11H2,1-3H3/t13-,16+/m1/s1
InChIKeyYLFPFJKIKCHRGU-CJNGLKHVSA-N
MW260.40 g/mol
LogP4.34
Rot. Bonds3

About (5R,6S)-2,5,6-trimethyl-6-(phenylsulfanylmethyl)cyclohex-2-en-1-one

(5R,6S)-2,5,6-trimethyl-6-(phenylsulfanylmethyl)cyclohex-2-en-1-one (PubChem CID 133083314) has the molecular formula C16H20OS and a molecular weight of 260.40 g/mol. Its IUPAC name is (5R,6S)-2,5,6-trimethyl-6-(phenylsulfanylmethyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name(5R,6S)-2,5,6-trimethyl-6-(phenylsulfanylmethyl)cyclohex-2-en-1-one
PubChem CID133083314
Molecular FormulaC16H20OS
Molecular Weight260.40 g/mol
Exact Mass260.12
IUPAC Name(5R,6S)-2,5,6-trimethyl-6-(phenylsulfanylmethyl)cyclohex-2-en-1-one
SMILESCC1=CC[C@@H](C)[C@](C)(CSc2ccccc2)C1=O
InChIInChI=1S/C16H20OS/c1-12-9-10-13(2)16(3,15(12)17)11-18-14-7-5-4-6-8-14/h4-9,13H,10-11H2,1-3H3/t13-,16+/m1/s1
InChIKeyYLFPFJKIKCHRGU-CJNGLKHVSA-N
XLogP4.34
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (5R,6S)-2,5,6-trimethyl-6-(phenylsulfanylmethyl)cyclohex-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-Tert-butylsulfanylethylsulfanyl)-5-phenylcyclohex-2-en-1-one
CID 2806060
2-Methyl-5-thiophen-2-yl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-1,4-dien-3-one
CID 2818669
(E)-1-phenyl-5-phenylsulfanylpent-1-en-3-one
CID 12842168
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
(2E,5E)-2-(2-Methylpropylidene)-5-{[4-(methylsulfanyl)phenyl]methylidene}cyclopentan-1-one
CID 24058220
5,5-Dimethyl-3-phenylsulfanylcyclohex-2-en-1-one
CID 12504866
4-(t-Butyl)-2-phenylthiocyclohexanone
CID 13202672
2-[(4-Methylphenyl)sulfanyl]cyclohexan-1-one
CID 13718922
2-Methyl-3-(2-methyl-1-propenyl)-2-(phenylthio)cyclobutanone
CID 371744
2,3-Dibenzylthio-6-tert-butyl-4-benzoquinone
CID 131880

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-2,5,6-trimethyl-6-(phenylsulfanylmethyl)cyclohex-2-en-1-one?
The IUPAC name of (5R,6S)-2,5,6-trimethyl-6-(phenylsulfanylmethyl)cyclohex-2-en-1-one (CID 133083314) is (5R,6S)-2,5,6-trimethyl-6-(phenylsulfanylmethyl)cyclohex-2-en-1-one.
What is the SMILES notation for (5R,6S)-2,5,6-trimethyl-6-(phenylsulfanylmethyl)cyclohex-2-en-1-one?
The canonical SMILES for (5R,6S)-2,5,6-trimethyl-6-(phenylsulfanylmethyl)cyclohex-2-en-1-one is CC1=CC[C@@H](C)[C@](C)(CSc2ccccc2)C1=O.
What is the InChIKey of (5R,6S)-2,5,6-trimethyl-6-(phenylsulfanylmethyl)cyclohex-2-en-1-one?
The InChIKey is YLFPFJKIKCHRGU-CJNGLKHVSA-N. The full InChI is InChI=1S/C16H20OS/c1-12-9-10-13(2)16(3,15(12)17)11-18-14-7-5-4-6-8-14/h4-9,13H,10-11H2,1-3H3/t13-,16+/m1/s1.
What are the key properties of (5R,6S)-2,5,6-trimethyl-6-(phenylsulfanylmethyl)cyclohex-2-en-1-one?
(5R,6S)-2,5,6-trimethyl-6-(phenylsulfanylmethyl)cyclohex-2-en-1-one has a molecular weight of 260.40 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-2,5,6-trimethyl-6-(phenylsulfanylmethyl)cyclohex-2-en-1-one is sourced from PubChem (CID 133083314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).