1-(5-chloropentyl)-4-[4-(5-chloropentyl)phenyl]sulfanylbenzene

C22H28Cl2S — CID 57101614

IUPAC1-(5-chloropentyl)-4-[4-(5-chloropentyl)phenyl]sulfanylbenzene
SMILESClCCCCCc1ccc(Sc2ccc(CCCCCCl)cc2)cc1
InChIInChI=1S/C22H28Cl2S/c23-17-5-1-3-7-19-9-13-21(14-10-19)25-22-15-11-20(12-16-22)8-4-2-6-18-24/h9-16H,1-8,17-18H2
InChIKeyOELXYCXXEGWHDD-UHFFFAOYSA-N
MW395.44 g/mol
LogP7.74
Rot. Bonds12

About 1-(5-chloropentyl)-4-[4-(5-chloropentyl)phenyl]sulfanylbenzene

1-(5-chloropentyl)-4-[4-(5-chloropentyl)phenyl]sulfanylbenzene (PubChem CID 57101614) has the molecular formula C22H28Cl2S and a molecular weight of 395.44 g/mol. Its IUPAC name is 1-(5-chloropentyl)-4-[4-(5-chloropentyl)phenyl]sulfanylbenzene.

Molecular Properties

Compound Name1-(5-chloropentyl)-4-[4-(5-chloropentyl)phenyl]sulfanylbenzene
PubChem CID57101614
Molecular FormulaC22H28Cl2S
Molecular Weight395.44 g/mol
Exact Mass394.13
IUPAC Name1-(5-chloropentyl)-4-[4-(5-chloropentyl)phenyl]sulfanylbenzene
SMILESClCCCCCc1ccc(Sc2ccc(CCCCCCl)cc2)cc1
InChIInChI=1S/C22H28Cl2S/c23-17-5-1-3-7-19-9-13-21(14-10-19)25-22-15-11-20(12-16-22)8-4-2-6-18-24/h9-16H,1-8,17-18H2
InChIKeyOELXYCXXEGWHDD-UHFFFAOYSA-N
XLogP7.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.44
LogP ≤ 57.74
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'}

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Related Compounds

1-(4-chlorobutyl)-4-[4-(4-chlorobutyl)phenyl]sulfanylbenzene
CID 57267102
1-(5-chloropentyl)-4-fluorobenzene
CID 57030730
1-(6-chlorohexyl)-4-methylbenzene;ethane
CID 144525982
1-hexyl-4-(4-methylphenyl)sulfanylbenzene
CID 143882001
20-(4-phenylsulfanylphenyl)icosanoic acid
CID 173410198
4-chlorobutylbenzene;ethane
CID 142108519
1,3,5-tris(4-chlorobutyl)benzene
CID 134887836
tributyl-[4-(9-chlorononyl)phenyl]stannane
CID 19991924
1-pentyl-4-[2-[4-[4-[2-(4-pentylphenyl)ethenyl]phenyl]sulfanylphenyl]ethenyl]benzene
CID 72543307
(4-undecylphenyl) thiohypochlorite
CID 144733543
(4-dodecylphenyl) thiohypochlorite
CID 71324332
1-octyl-4-phenylsulfanylbenzene;phenylmethanol
CID 143504950

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloropentyl)-4-[4-(5-chloropentyl)phenyl]sulfanylbenzene?
The IUPAC name of 1-(5-chloropentyl)-4-[4-(5-chloropentyl)phenyl]sulfanylbenzene (CID 57101614) is 1-(5-chloropentyl)-4-[4-(5-chloropentyl)phenyl]sulfanylbenzene.
What is the SMILES notation for 1-(5-chloropentyl)-4-[4-(5-chloropentyl)phenyl]sulfanylbenzene?
The canonical SMILES for 1-(5-chloropentyl)-4-[4-(5-chloropentyl)phenyl]sulfanylbenzene is ClCCCCCc1ccc(Sc2ccc(CCCCCCl)cc2)cc1.
What is the InChIKey of 1-(5-chloropentyl)-4-[4-(5-chloropentyl)phenyl]sulfanylbenzene?
The InChIKey is OELXYCXXEGWHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28Cl2S/c23-17-5-1-3-7-19-9-13-21(14-10-19)25-22-15-11-20(12-16-22)8-4-2-6-18-24/h9-16H,1-8,17-18H2.
What are the key properties of 1-(5-chloropentyl)-4-[4-(5-chloropentyl)phenyl]sulfanylbenzene?
1-(5-chloropentyl)-4-[4-(5-chloropentyl)phenyl]sulfanylbenzene has a molecular weight of 395.44 g/mol, XLogP of 7.74, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloropentyl)-4-[4-(5-chloropentyl)phenyl]sulfanylbenzene is sourced from PubChem (CID 57101614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).