3-(2-methylsulfanylphenyl)cyclohex-2-en-1-one

C13H14OS — CID 86216914

IUPAC3-(2-methylsulfanylphenyl)cyclohex-2-en-1-one
SMILESCSc1ccccc1C1=CC(=O)CCC1
InChIInChI=1S/C13H14OS/c1-15-13-8-3-2-7-12(13)10-5-4-6-11(14)9-10/h2-3,7-9H,4-6H2,1H3
InChIKeyBNBGNKTXYRYPLS-UHFFFAOYSA-N
MW218.32 g/mol
LogP3.54
Rot. Bonds2

About 3-(2-methylsulfanylphenyl)cyclohex-2-en-1-one

3-(2-methylsulfanylphenyl)cyclohex-2-en-1-one (PubChem CID 86216914) has the molecular formula C13H14OS and a molecular weight of 218.32 g/mol. Its IUPAC name is 3-(2-methylsulfanylphenyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(2-methylsulfanylphenyl)cyclohex-2-en-1-one
PubChem CID86216914
Molecular FormulaC13H14OS
Molecular Weight218.32 g/mol
Exact Mass218.08
IUPAC Name3-(2-methylsulfanylphenyl)cyclohex-2-en-1-one
SMILESCSc1ccccc1C1=CC(=O)CCC1
InChIInChI=1S/C13H14OS/c1-15-13-8-3-2-7-12(13)10-5-4-6-11(14)9-10/h2-3,7-9H,4-6H2,1H3
InChIKeyBNBGNKTXYRYPLS-UHFFFAOYSA-N
XLogP3.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-methylphenyl)cyclohex-2-en-1-one
CID 53254684
3-azulen-1-ylcyclohex-2-en-1-one
CID 11368043
3-(2-chlorophenyl)cyclohept-2-en-1-one
CID 107382715
3-(2-fluoro-3-methoxyphenyl)cyclohept-2-en-1-one
CID 107383000
3-(1-methylindol-3-yl)cyclohex-2-en-1-one
CID 83537181
3-(2,4-dimethylphenyl)cyclohex-2-en-1-one
CID 23529827
methyl N-[2-(3-oxocyclohexen-1-yl)phenyl]-N-(thiiran-2-yl)carbamate
CID 101461968
1,3-dimethyl-5-(3-oxocyclohexen-1-yl)pyrimidine-2,4-dione
CID 14870002
3-(4-methyl-3-pyridinyl)cyclohex-2-en-1-one
CID 22758242
4-(2-methylsulfanylphenyl)-3H-pyrrole
CID 58294126
3-(2-chlorophenyl)cyclopent-2-en-1-one
CID 39238684
3-(2,4-dimethylphenyl)cyclohept-2-en-1-one
CID 107382852

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylsulfanylphenyl)cyclohex-2-en-1-one?
The IUPAC name of 3-(2-methylsulfanylphenyl)cyclohex-2-en-1-one (CID 86216914) is 3-(2-methylsulfanylphenyl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-(2-methylsulfanylphenyl)cyclohex-2-en-1-one?
The canonical SMILES for 3-(2-methylsulfanylphenyl)cyclohex-2-en-1-one is CSc1ccccc1C1=CC(=O)CCC1.
What is the InChIKey of 3-(2-methylsulfanylphenyl)cyclohex-2-en-1-one?
The InChIKey is BNBGNKTXYRYPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14OS/c1-15-13-8-3-2-7-12(13)10-5-4-6-11(14)9-10/h2-3,7-9H,4-6H2,1H3.
What are the key properties of 3-(2-methylsulfanylphenyl)cyclohex-2-en-1-one?
3-(2-methylsulfanylphenyl)cyclohex-2-en-1-one has a molecular weight of 218.32 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylsulfanylphenyl)cyclohex-2-en-1-one is sourced from PubChem (CID 86216914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).