4-[2-(3-chlorophenyl)-5-(4-ethylphenyl)sulfanylpentyl]-1,2-dimethylbenzene

C27H31ClS — CID 144683400

IUPAC4-[2-(3-chlorophenyl)-5-(4-ethylphenyl)sulfanylpentyl]-1,2-dimethylbenzene
SMILESCCc1ccc(SCCCC(Cc2ccc(C)c(C)c2)c2cccc(Cl)c2)cc1
InChIInChI=1S/C27H31ClS/c1-4-22-12-14-27(15-13-22)29-16-6-8-24(25-7-5-9-26(28)19-25)18-23-11-10-20(2)21(3)17-23/h5,7,9-15,17,19,24H,4,6,8,16,18H2,1-3H3
InChIKeyWWRRPKZLMNJCBI-UHFFFAOYSA-N
MW423.07 g/mol
LogP8.42
Rot. Bonds9

About 4-[2-(3-chlorophenyl)-5-(4-ethylphenyl)sulfanylpentyl]-1,2-dimethylbenzene

4-[2-(3-chlorophenyl)-5-(4-ethylphenyl)sulfanylpentyl]-1,2-dimethylbenzene (PubChem CID 144683400) has the molecular formula C27H31ClS and a molecular weight of 423.07 g/mol. Its IUPAC name is 4-[2-(3-chlorophenyl)-5-(4-ethylphenyl)sulfanylpentyl]-1,2-dimethylbenzene.

Molecular Properties

Compound Name4-[2-(3-chlorophenyl)-5-(4-ethylphenyl)sulfanylpentyl]-1,2-dimethylbenzene
PubChem CID144683400
Molecular FormulaC27H31ClS
Molecular Weight423.07 g/mol
Exact Mass422.18
IUPAC Name4-[2-(3-chlorophenyl)-5-(4-ethylphenyl)sulfanylpentyl]-1,2-dimethylbenzene
SMILESCCc1ccc(SCCCC(Cc2ccc(C)c(C)c2)c2cccc(Cl)c2)cc1
InChIInChI=1S/C27H31ClS/c1-4-22-12-14-27(15-13-22)29-16-6-8-24(25-7-5-9-26(28)19-25)18-23-11-10-20(2)21(3)17-23/h5,7,9-15,17,19,24H,4,6,8,16,18H2,1-3H3
InChIKeyWWRRPKZLMNJCBI-UHFFFAOYSA-N
XLogP8.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.07
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 79443229
4-[5-(4-butylphenoxy)-2-(3-chlorophenyl)pentyl]-1,2-dimethylbenzene
CID 123635712
1-[(8S)-8-(3-chlorophenyl)-9-(3,4-dimethylphenyl)nonyl]azetidine-3-carboxylic acid
CID 125489500
1-(3-chlorophenyl)sulfanyl-3-(3,4-dimethylphenyl)propan-2-amine
CID 66146632
2-(3-chlorophenyl)-3-(5-fluoro-2-methylphenyl)propan-1-amine
CID 105375007
4-(2-chloro-2-phenylethyl)-1,2-dimethylbenzene
CID 50888148
4-[3-(3-chlorophenyl)-4-(3,4-dimethylphenyl)but-1-ynyl]-2-ethylbenzaldehyde
CID 90139517
6-(3,4-dimethylphenyl)sulfanylhexan-3-amine
CID 106808280
1-(3-chlorophenyl)-4-phenylsulfanylbutan-2-amine
CID 79223389
2-(3,4-dimethylphenyl)-1-(3-propylphenyl)ethanamine
CID 116544264
2-(3-chlorophenyl)-N-methyl-3-(3-methylphenyl)propan-1-amine
CID 79442808
4-(3-chlorophenyl)heptane-1,7-diamine
CID 170878710

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-chlorophenyl)-5-(4-ethylphenyl)sulfanylpentyl]-1,2-dimethylbenzene?
The IUPAC name of 4-[2-(3-chlorophenyl)-5-(4-ethylphenyl)sulfanylpentyl]-1,2-dimethylbenzene (CID 144683400) is 4-[2-(3-chlorophenyl)-5-(4-ethylphenyl)sulfanylpentyl]-1,2-dimethylbenzene.
What is the SMILES notation for 4-[2-(3-chlorophenyl)-5-(4-ethylphenyl)sulfanylpentyl]-1,2-dimethylbenzene?
The canonical SMILES for 4-[2-(3-chlorophenyl)-5-(4-ethylphenyl)sulfanylpentyl]-1,2-dimethylbenzene is CCc1ccc(SCCCC(Cc2ccc(C)c(C)c2)c2cccc(Cl)c2)cc1.
What is the InChIKey of 4-[2-(3-chlorophenyl)-5-(4-ethylphenyl)sulfanylpentyl]-1,2-dimethylbenzene?
The InChIKey is WWRRPKZLMNJCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClS/c1-4-22-12-14-27(15-13-22)29-16-6-8-24(25-7-5-9-26(28)19-25)18-23-11-10-20(2)21(3)17-23/h5,7,9-15,17,19,24H,4,6,8,16,18H2,1-3H3.
What are the key properties of 4-[2-(3-chlorophenyl)-5-(4-ethylphenyl)sulfanylpentyl]-1,2-dimethylbenzene?
4-[2-(3-chlorophenyl)-5-(4-ethylphenyl)sulfanylpentyl]-1,2-dimethylbenzene has a molecular weight of 423.07 g/mol, XLogP of 8.42, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-chlorophenyl)-5-(4-ethylphenyl)sulfanylpentyl]-1,2-dimethylbenzene is sourced from PubChem (CID 144683400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).