4-(4-methylphenyl)sulfanylcyclohexan-1-one

C13H16OS — CID 10331073

IUPAC4-(4-methylphenyl)sulfanylcyclohexan-1-one
SMILESCc1ccc(SC2CCC(=O)CC2)cc1
InChIInChI=1S/C13H16OS/c1-10-2-6-12(7-3-10)15-13-8-4-11(14)5-9-13/h2-3,6-7,13H,4-5,8-9H2,1H3
InChIKeySBVQZMHJRMCVMQ-UHFFFAOYSA-N
MW220.34 g/mol
LogP3.60
Rot. Bonds2

About 4-(4-methylphenyl)sulfanylcyclohexan-1-one

4-(4-methylphenyl)sulfanylcyclohexan-1-one (PubChem CID 10331073) has the molecular formula C13H16OS and a molecular weight of 220.34 g/mol. Its IUPAC name is 4-(4-methylphenyl)sulfanylcyclohexan-1-one.

Molecular Properties

Compound Name4-(4-methylphenyl)sulfanylcyclohexan-1-one
PubChem CID10331073
Molecular FormulaC13H16OS
Molecular Weight220.34 g/mol
Exact Mass220.09
IUPAC Name4-(4-methylphenyl)sulfanylcyclohexan-1-one
SMILESCc1ccc(SC2CCC(=O)CC2)cc1
InChIInChI=1S/C13H16OS/c1-10-2-6-12(7-3-10)15-13-8-4-11(14)5-9-13/h2-3,6-7,13H,4-5,8-9H2,1H3
InChIKeySBVQZMHJRMCVMQ-UHFFFAOYSA-N
XLogP3.60
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)sulfanylcyclohexan-1-one?
The IUPAC name of 4-(4-methylphenyl)sulfanylcyclohexan-1-one (CID 10331073) is 4-(4-methylphenyl)sulfanylcyclohexan-1-one.
What is the SMILES notation for 4-(4-methylphenyl)sulfanylcyclohexan-1-one?
The canonical SMILES for 4-(4-methylphenyl)sulfanylcyclohexan-1-one is Cc1ccc(SC2CCC(=O)CC2)cc1.
What is the InChIKey of 4-(4-methylphenyl)sulfanylcyclohexan-1-one?
The InChIKey is SBVQZMHJRMCVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16OS/c1-10-2-6-12(7-3-10)15-13-8-4-11(14)5-9-13/h2-3,6-7,13H,4-5,8-9H2,1H3.
What are the key properties of 4-(4-methylphenyl)sulfanylcyclohexan-1-one?
4-(4-methylphenyl)sulfanylcyclohexan-1-one has a molecular weight of 220.34 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)sulfanylcyclohexan-1-one is sourced from PubChem (CID 10331073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).