1,4-bis(dichloromethylsulfanyl)benzene

C8H6Cl4S2 — CID 21224776

IUPAC1,4-bis(dichloromethylsulfanyl)benzene
SMILESClC(Cl)Sc1ccc(SC(Cl)Cl)cc1
InChIInChI=1S/C8H6Cl4S2/c9-7(10)13-5-1-2-6(4-3-5)14-8(11)12/h1-4,7-8H
InChIKeyMRMJURLGUJOKLK-UHFFFAOYSA-N
MW308.08 g/mol
LogP5.39
Rot. Bonds4

About 1,4-bis(dichloromethylsulfanyl)benzene

1,4-bis(dichloromethylsulfanyl)benzene (PubChem CID 21224776) has the molecular formula C8H6Cl4S2 and a molecular weight of 308.08 g/mol. Its IUPAC name is 1,4-bis(dichloromethylsulfanyl)benzene.

Molecular Properties

Compound Name1,4-bis(dichloromethylsulfanyl)benzene
PubChem CID21224776
Molecular FormulaC8H6Cl4S2
Molecular Weight308.08 g/mol
Exact Mass305.87
IUPAC Name1,4-bis(dichloromethylsulfanyl)benzene
SMILESClC(Cl)Sc1ccc(SC(Cl)Cl)cc1
InChIInChI=1S/C8H6Cl4S2/c9-7(10)13-5-1-2-6(4-3-5)14-8(11)12/h1-4,7-8H
InChIKeyMRMJURLGUJOKLK-UHFFFAOYSA-N
XLogP5.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.08
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1,4-bis(dichloromethylsulfanyl)benzene?
The IUPAC name of 1,4-bis(dichloromethylsulfanyl)benzene (CID 21224776) is 1,4-bis(dichloromethylsulfanyl)benzene.
What is the SMILES notation for 1,4-bis(dichloromethylsulfanyl)benzene?
The canonical SMILES for 1,4-bis(dichloromethylsulfanyl)benzene is ClC(Cl)Sc1ccc(SC(Cl)Cl)cc1.
What is the InChIKey of 1,4-bis(dichloromethylsulfanyl)benzene?
The InChIKey is MRMJURLGUJOKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Cl4S2/c9-7(10)13-5-1-2-6(4-3-5)14-8(11)12/h1-4,7-8H.
What are the key properties of 1,4-bis(dichloromethylsulfanyl)benzene?
1,4-bis(dichloromethylsulfanyl)benzene has a molecular weight of 308.08 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(dichloromethylsulfanyl)benzene is sourced from PubChem (CID 21224776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).