4-cyclopropyl-1-(4-methylphenyl)sulfanylbutan-2-one

C14H18OS — CID 66064775

IUPAC4-cyclopropyl-1-(4-methylphenyl)sulfanylbutan-2-one
SMILESCc1ccc(SCC(=O)CCC2CC2)cc1
InChIInChI=1S/C14H18OS/c1-11-2-8-14(9-3-11)16-10-13(15)7-6-12-4-5-12/h2-3,8-9,12H,4-7,10H2,1H3
InChIKeyZZWVSNXEEKLLLA-UHFFFAOYSA-N
MW234.36 g/mol
LogP3.85
Rot. Bonds6

About 4-cyclopropyl-1-(4-methylphenyl)sulfanylbutan-2-one

4-cyclopropyl-1-(4-methylphenyl)sulfanylbutan-2-one (PubChem CID 66064775) has the molecular formula C14H18OS and a molecular weight of 234.36 g/mol. Its IUPAC name is 4-cyclopropyl-1-(4-methylphenyl)sulfanylbutan-2-one.

Molecular Properties

Compound Name4-cyclopropyl-1-(4-methylphenyl)sulfanylbutan-2-one
PubChem CID66064775
Molecular FormulaC14H18OS
Molecular Weight234.36 g/mol
Exact Mass234.11
IUPAC Name4-cyclopropyl-1-(4-methylphenyl)sulfanylbutan-2-one
SMILESCc1ccc(SCC(=O)CCC2CC2)cc1
InChIInChI=1S/C14H18OS/c1-11-2-8-14(9-3-11)16-10-13(15)7-6-12-4-5-12/h2-3,8-9,12H,4-7,10H2,1H3
InChIKeyZZWVSNXEEKLLLA-UHFFFAOYSA-N
XLogP3.85
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.36
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-1-(4-methylphenyl)sulfanylbutan-2-one?
The IUPAC name of 4-cyclopropyl-1-(4-methylphenyl)sulfanylbutan-2-one (CID 66064775) is 4-cyclopropyl-1-(4-methylphenyl)sulfanylbutan-2-one.
What is the SMILES notation for 4-cyclopropyl-1-(4-methylphenyl)sulfanylbutan-2-one?
The canonical SMILES for 4-cyclopropyl-1-(4-methylphenyl)sulfanylbutan-2-one is Cc1ccc(SCC(=O)CCC2CC2)cc1.
What is the InChIKey of 4-cyclopropyl-1-(4-methylphenyl)sulfanylbutan-2-one?
The InChIKey is ZZWVSNXEEKLLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18OS/c1-11-2-8-14(9-3-11)16-10-13(15)7-6-12-4-5-12/h2-3,8-9,12H,4-7,10H2,1H3.
What are the key properties of 4-cyclopropyl-1-(4-methylphenyl)sulfanylbutan-2-one?
4-cyclopropyl-1-(4-methylphenyl)sulfanylbutan-2-one has a molecular weight of 234.36 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-1-(4-methylphenyl)sulfanylbutan-2-one is sourced from PubChem (CID 66064775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).