1-(4-chlorobutyl)-4-[4-(4-chlorobutyl)phenyl]sulfanylbenzene

C20H24Cl2S — CID 57267102

IUPAC1-(4-chlorobutyl)-4-[4-(4-chlorobutyl)phenyl]sulfanylbenzene
SMILESClCCCCc1ccc(Sc2ccc(CCCCCl)cc2)cc1
InChIInChI=1S/C20H24Cl2S/c21-15-3-1-5-17-7-11-19(12-8-17)23-20-13-9-18(10-14-20)6-2-4-16-22/h7-14H,1-6,15-16H2
InChIKeyGNOHUEYBHLBJKS-UHFFFAOYSA-N
MW367.39 g/mol
LogP6.96
Rot. Bonds10

About 1-(4-chlorobutyl)-4-[4-(4-chlorobutyl)phenyl]sulfanylbenzene

1-(4-chlorobutyl)-4-[4-(4-chlorobutyl)phenyl]sulfanylbenzene (PubChem CID 57267102) has the molecular formula C20H24Cl2S and a molecular weight of 367.39 g/mol. Its IUPAC name is 1-(4-chlorobutyl)-4-[4-(4-chlorobutyl)phenyl]sulfanylbenzene.

Molecular Properties

Compound Name1-(4-chlorobutyl)-4-[4-(4-chlorobutyl)phenyl]sulfanylbenzene
PubChem CID57267102
Molecular FormulaC20H24Cl2S
Molecular Weight367.39 g/mol
Exact Mass366.10
IUPAC Name1-(4-chlorobutyl)-4-[4-(4-chlorobutyl)phenyl]sulfanylbenzene
SMILESClCCCCc1ccc(Sc2ccc(CCCCCl)cc2)cc1
InChIInChI=1S/C20H24Cl2S/c21-15-3-1-5-17-7-11-19(12-8-17)23-20-13-9-18(10-14-20)6-2-4-16-22/h7-14H,1-6,15-16H2
InChIKeyGNOHUEYBHLBJKS-UHFFFAOYSA-N
XLogP6.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.39
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(4-chlorobutyl)-4-[4-(4-chlorobutyl)phenyl]sulfanylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(5-chloropentyl)-4-[4-(5-chloropentyl)phenyl]sulfanylbenzene
CID 57101614
1-(5-chloropentyl)-4-fluorobenzene
CID 57030730
1-(6-chlorohexyl)-4-methylbenzene;ethane
CID 144525982
4-chlorobutylbenzene;ethane
CID 142108519
1-hexyl-4-(4-methylphenyl)sulfanylbenzene
CID 143882001
1,3,5-tris(4-chlorobutyl)benzene
CID 134887836
1-pentyl-4-[2-[4-[4-[2-(4-pentylphenyl)ethenyl]phenyl]sulfanylphenyl]ethenyl]benzene
CID 72543307
1-(3-chloropropyl)-4-methylbenzene
CID 12932085
4-(3-chloropropyl)aniline
CID 11805171
20-(4-phenylsulfanylphenyl)icosanoic acid
CID 173410198
1-butyl-4-[2-[4-[4-[2-(4-butylphenyl)ethenyl]phenyl]sulfanylphenyl]ethenyl]benzene
CID 72543235
tributyl-[4-(9-chlorononyl)phenyl]stannane
CID 19991924

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobutyl)-4-[4-(4-chlorobutyl)phenyl]sulfanylbenzene?
The IUPAC name of 1-(4-chlorobutyl)-4-[4-(4-chlorobutyl)phenyl]sulfanylbenzene (CID 57267102) is 1-(4-chlorobutyl)-4-[4-(4-chlorobutyl)phenyl]sulfanylbenzene.
What is the SMILES notation for 1-(4-chlorobutyl)-4-[4-(4-chlorobutyl)phenyl]sulfanylbenzene?
The canonical SMILES for 1-(4-chlorobutyl)-4-[4-(4-chlorobutyl)phenyl]sulfanylbenzene is ClCCCCc1ccc(Sc2ccc(CCCCCl)cc2)cc1.
What is the InChIKey of 1-(4-chlorobutyl)-4-[4-(4-chlorobutyl)phenyl]sulfanylbenzene?
The InChIKey is GNOHUEYBHLBJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl2S/c21-15-3-1-5-17-7-11-19(12-8-17)23-20-13-9-18(10-14-20)6-2-4-16-22/h7-14H,1-6,15-16H2.
What are the key properties of 1-(4-chlorobutyl)-4-[4-(4-chlorobutyl)phenyl]sulfanylbenzene?
1-(4-chlorobutyl)-4-[4-(4-chlorobutyl)phenyl]sulfanylbenzene has a molecular weight of 367.39 g/mol, XLogP of 6.96, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobutyl)-4-[4-(4-chlorobutyl)phenyl]sulfanylbenzene is sourced from PubChem (CID 57267102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).