6-(4-methylphenyl)sulfanylcyclohex-2-en-1-one

C13H14OS — CID 170557579

IUPAC6-(4-methylphenyl)sulfanylcyclohex-2-en-1-one
SMILESCc1ccc(SC2CCC=CC2=O)cc1
InChIInChI=1S/C13H14OS/c1-10-6-8-11(9-7-10)15-13-5-3-2-4-12(13)14/h2,4,6-9,13H,3,5H2,1H3
InChIKeyRVBNFEPPQFEORH-UHFFFAOYSA-N
MW218.32 g/mol
LogP3.37
Rot. Bonds2

About 6-(4-methylphenyl)sulfanylcyclohex-2-en-1-one

6-(4-methylphenyl)sulfanylcyclohex-2-en-1-one (PubChem CID 170557579) has the molecular formula C13H14OS and a molecular weight of 218.32 g/mol. Its IUPAC name is 6-(4-methylphenyl)sulfanylcyclohex-2-en-1-one.

Molecular Properties

Compound Name6-(4-methylphenyl)sulfanylcyclohex-2-en-1-one
PubChem CID170557579
Molecular FormulaC13H14OS
Molecular Weight218.32 g/mol
Exact Mass218.08
IUPAC Name6-(4-methylphenyl)sulfanylcyclohex-2-en-1-one
SMILESCc1ccc(SC2CCC=CC2=O)cc1
InChIInChI=1S/C13H14OS/c1-10-6-8-11(9-7-10)15-13-5-3-2-4-12(13)14/h2,4,6-9,13H,3,5H2,1H3
InChIKeyRVBNFEPPQFEORH-UHFFFAOYSA-N
XLogP3.37
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 ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methylphenyl)sulfanylcyclohex-2-en-1-one?
The IUPAC name of 6-(4-methylphenyl)sulfanylcyclohex-2-en-1-one (CID 170557579) is 6-(4-methylphenyl)sulfanylcyclohex-2-en-1-one.
What is the SMILES notation for 6-(4-methylphenyl)sulfanylcyclohex-2-en-1-one?
The canonical SMILES for 6-(4-methylphenyl)sulfanylcyclohex-2-en-1-one is Cc1ccc(SC2CCC=CC2=O)cc1.
What is the InChIKey of 6-(4-methylphenyl)sulfanylcyclohex-2-en-1-one?
The InChIKey is RVBNFEPPQFEORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14OS/c1-10-6-8-11(9-7-10)15-13-5-3-2-4-12(13)14/h2,4,6-9,13H,3,5H2,1H3.
What are the key properties of 6-(4-methylphenyl)sulfanylcyclohex-2-en-1-one?
6-(4-methylphenyl)sulfanylcyclohex-2-en-1-one has a molecular weight of 218.32 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylphenyl)sulfanylcyclohex-2-en-1-one is sourced from PubChem (CID 170557579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).