6-[3-(5-chloro-3-cyclopentylsulfanyl-2-methylphenyl)-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one

C23H27ClO2S — CID 162299076

IUPAC6-[3-(5-chloro-3-cyclopentylsulfanyl-2-methylphenyl)-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one
SMILESCC1=CC(=O)C(CCC(=O)c2cc(Cl)cc(SC3CCCC3)c2C)C(C)=C1
InChIInChI=1S/C23H27ClO2S/c1-14-10-15(2)19(22(26)11-14)8-9-21(25)20-12-17(24)13-23(16(20)3)27-18-6-4-5-7-18/h10-13,18-19H,4-9H2,1-3H3
InChIKeyJMOSFFSQHYVQIC-UHFFFAOYSA-N
MW402.99 g/mol
LogP6.74
Rot. Bonds6

About 6-[3-(5-chloro-3-cyclopentylsulfanyl-2-methylphenyl)-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one

6-[3-(5-chloro-3-cyclopentylsulfanyl-2-methylphenyl)-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one (PubChem CID 162299076) has the molecular formula C23H27ClO2S and a molecular weight of 402.99 g/mol. Its IUPAC name is 6-[3-(5-chloro-3-cyclopentylsulfanyl-2-methylphenyl)-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name6-[3-(5-chloro-3-cyclopentylsulfanyl-2-methylphenyl)-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one
PubChem CID162299076
Molecular FormulaC23H27ClO2S
Molecular Weight402.99 g/mol
Exact Mass402.14
IUPAC Name6-[3-(5-chloro-3-cyclopentylsulfanyl-2-methylphenyl)-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one
SMILESCC1=CC(=O)C(CCC(=O)c2cc(Cl)cc(SC3CCCC3)c2C)C(C)=C1
InChIInChI=1S/C23H27ClO2S/c1-14-10-15(2)19(22(26)11-14)8-9-21(25)20-12-17(24)13-23(16(20)3)27-18-6-4-5-7-18/h10-13,18-19H,4-9H2,1-3H3
InChIKeyJMOSFFSQHYVQIC-UHFFFAOYSA-N
XLogP6.74
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.99
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(5-chloro-3-cyclopentylsulfanyl-2-methylphenyl)-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one?
The IUPAC name of 6-[3-(5-chloro-3-cyclopentylsulfanyl-2-methylphenyl)-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one (CID 162299076) is 6-[3-(5-chloro-3-cyclopentylsulfanyl-2-methylphenyl)-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 6-[3-(5-chloro-3-cyclopentylsulfanyl-2-methylphenyl)-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 6-[3-(5-chloro-3-cyclopentylsulfanyl-2-methylphenyl)-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one is CC1=CC(=O)C(CCC(=O)c2cc(Cl)cc(SC3CCCC3)c2C)C(C)=C1.
What is the InChIKey of 6-[3-(5-chloro-3-cyclopentylsulfanyl-2-methylphenyl)-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one?
The InChIKey is JMOSFFSQHYVQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClO2S/c1-14-10-15(2)19(22(26)11-14)8-9-21(25)20-12-17(24)13-23(16(20)3)27-18-6-4-5-7-18/h10-13,18-19H,4-9H2,1-3H3.
What are the key properties of 6-[3-(5-chloro-3-cyclopentylsulfanyl-2-methylphenyl)-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one?
6-[3-(5-chloro-3-cyclopentylsulfanyl-2-methylphenyl)-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one has a molecular weight of 402.99 g/mol, XLogP of 6.74, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(5-chloro-3-cyclopentylsulfanyl-2-methylphenyl)-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 162299076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).