4-(2,4-dimethylphenyl)sulfanylcyclohexan-1-one

C14H18OS — CID 117034491

IUPAC4-(2,4-dimethylphenyl)sulfanylcyclohexan-1-one
SMILESCc1ccc(SC2CCC(=O)CC2)c(C)c1
InChIInChI=1S/C14H18OS/c1-10-3-8-14(11(2)9-10)16-13-6-4-12(15)5-7-13/h3,8-9,13H,4-7H2,1-2H3
InChIKeyHAHKJYCCVUMNMW-UHFFFAOYSA-N
MW234.36 g/mol
LogP3.91
Rot. Bonds2

About 4-(2,4-dimethylphenyl)sulfanylcyclohexan-1-one

4-(2,4-dimethylphenyl)sulfanylcyclohexan-1-one (PubChem CID 117034491) has the molecular formula C14H18OS and a molecular weight of 234.36 g/mol. Its IUPAC name is 4-(2,4-dimethylphenyl)sulfanylcyclohexan-1-one.

Molecular Properties

Compound Name4-(2,4-dimethylphenyl)sulfanylcyclohexan-1-one
PubChem CID117034491
Molecular FormulaC14H18OS
Molecular Weight234.36 g/mol
Exact Mass234.11
IUPAC Name4-(2,4-dimethylphenyl)sulfanylcyclohexan-1-one
SMILESCc1ccc(SC2CCC(=O)CC2)c(C)c1
InChIInChI=1S/C14H18OS/c1-10-3-8-14(11(2)9-10)16-13-6-4-12(15)5-7-13/h3,8-9,13H,4-7H2,1-2H3
InChIKeyHAHKJYCCVUMNMW-UHFFFAOYSA-N
XLogP3.91
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.36
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethylphenyl)sulfanylcyclohexan-1-one?
The IUPAC name of 4-(2,4-dimethylphenyl)sulfanylcyclohexan-1-one (CID 117034491) is 4-(2,4-dimethylphenyl)sulfanylcyclohexan-1-one.
What is the SMILES notation for 4-(2,4-dimethylphenyl)sulfanylcyclohexan-1-one?
The canonical SMILES for 4-(2,4-dimethylphenyl)sulfanylcyclohexan-1-one is Cc1ccc(SC2CCC(=O)CC2)c(C)c1.
What is the InChIKey of 4-(2,4-dimethylphenyl)sulfanylcyclohexan-1-one?
The InChIKey is HAHKJYCCVUMNMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18OS/c1-10-3-8-14(11(2)9-10)16-13-6-4-12(15)5-7-13/h3,8-9,13H,4-7H2,1-2H3.
What are the key properties of 4-(2,4-dimethylphenyl)sulfanylcyclohexan-1-one?
4-(2,4-dimethylphenyl)sulfanylcyclohexan-1-one has a molecular weight of 234.36 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethylphenyl)sulfanylcyclohexan-1-one is sourced from PubChem (CID 117034491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).