1,3-dichloro-2-(4-chlorophenyl)sulfanyl-5-methylbenzene

C13H9Cl3S — CID 20641469

IUPAC1,3-dichloro-2-(4-chlorophenyl)sulfanyl-5-methylbenzene
SMILESCc1cc(Cl)c(Sc2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C13H9Cl3S/c1-8-6-11(15)13(12(16)7-8)17-10-4-2-9(14)3-5-10/h2-7H,1H3
InChIKeyWIIRVYQSNDWBGM-UHFFFAOYSA-N
MW303.64 g/mol
LogP6.11
Rot. Bonds2

About 1,3-dichloro-2-(4-chlorophenyl)sulfanyl-5-methylbenzene

1,3-dichloro-2-(4-chlorophenyl)sulfanyl-5-methylbenzene (PubChem CID 20641469) has the molecular formula C13H9Cl3S and a molecular weight of 303.64 g/mol. Its IUPAC name is 1,3-dichloro-2-(4-chlorophenyl)sulfanyl-5-methylbenzene.

Molecular Properties

Compound Name1,3-dichloro-2-(4-chlorophenyl)sulfanyl-5-methylbenzene
PubChem CID20641469
Molecular FormulaC13H9Cl3S
Molecular Weight303.64 g/mol
Exact Mass301.95
IUPAC Name1,3-dichloro-2-(4-chlorophenyl)sulfanyl-5-methylbenzene
SMILESCc1cc(Cl)c(Sc2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C13H9Cl3S/c1-8-6-11(15)13(12(16)7-8)17-10-4-2-9(14)3-5-10/h2-7H,1H3
InChIKeyWIIRVYQSNDWBGM-UHFFFAOYSA-N
XLogP6.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.64
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-2-(4-chlorophenyl)sulfanyl-5-methylbenzene?
The IUPAC name of 1,3-dichloro-2-(4-chlorophenyl)sulfanyl-5-methylbenzene (CID 20641469) is 1,3-dichloro-2-(4-chlorophenyl)sulfanyl-5-methylbenzene.
What is the SMILES notation for 1,3-dichloro-2-(4-chlorophenyl)sulfanyl-5-methylbenzene?
The canonical SMILES for 1,3-dichloro-2-(4-chlorophenyl)sulfanyl-5-methylbenzene is Cc1cc(Cl)c(Sc2ccc(Cl)cc2)c(Cl)c1.
What is the InChIKey of 1,3-dichloro-2-(4-chlorophenyl)sulfanyl-5-methylbenzene?
The InChIKey is WIIRVYQSNDWBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl3S/c1-8-6-11(15)13(12(16)7-8)17-10-4-2-9(14)3-5-10/h2-7H,1H3.
What are the key properties of 1,3-dichloro-2-(4-chlorophenyl)sulfanyl-5-methylbenzene?
1,3-dichloro-2-(4-chlorophenyl)sulfanyl-5-methylbenzene has a molecular weight of 303.64 g/mol, XLogP of 6.11, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-2-(4-chlorophenyl)sulfanyl-5-methylbenzene is sourced from PubChem (CID 20641469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).