1-chloro-4-(chloromethylsulfanyl)benzene

C7H6Cl2S — CID 23610

IUPAC1-chloro-4-(chloromethylsulfanyl)benzene
SMILESClCSc1ccc(Cl)cc1
InChIInChI=1S/C7H6Cl2S/c8-5-10-7-3-1-6(9)2-4-7/h1-4H,5H2
InChIKeyXPJUCMIJGVAEGF-UHFFFAOYSA-N
MW193.10 g/mol
LogP3.63
Rot. Bonds2

About 1-chloro-4-(chloromethylsulfanyl)benzene

1-chloro-4-(chloromethylsulfanyl)benzene (PubChem CID 23610) has the molecular formula C7H6Cl2S and a molecular weight of 193.10 g/mol. Its IUPAC name is 1-chloro-4-(chloromethylsulfanyl)benzene.

Molecular Properties

Compound Name1-chloro-4-(chloromethylsulfanyl)benzene
PubChem CID23610
Molecular FormulaC7H6Cl2S
Molecular Weight193.10 g/mol
Exact Mass191.96
IUPAC Name1-chloro-4-(chloromethylsulfanyl)benzene
SMILESClCSc1ccc(Cl)cc1
InChIInChI=1S/C7H6Cl2S/c8-5-10-7-3-1-6(9)2-4-7/h1-4H,5H2
InChIKeyXPJUCMIJGVAEGF-UHFFFAOYSA-N
XLogP3.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.10
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(chloromethylsulfanyl)benzene?
The IUPAC name of 1-chloro-4-(chloromethylsulfanyl)benzene (CID 23610) is 1-chloro-4-(chloromethylsulfanyl)benzene.
What is the SMILES notation for 1-chloro-4-(chloromethylsulfanyl)benzene?
The canonical SMILES for 1-chloro-4-(chloromethylsulfanyl)benzene is ClCSc1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-(chloromethylsulfanyl)benzene?
The InChIKey is XPJUCMIJGVAEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6Cl2S/c8-5-10-7-3-1-6(9)2-4-7/h1-4H,5H2.
What are the key properties of 1-chloro-4-(chloromethylsulfanyl)benzene?
1-chloro-4-(chloromethylsulfanyl)benzene has a molecular weight of 193.10 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(chloromethylsulfanyl)benzene is sourced from PubChem (CID 23610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).