1-chloro-4-(4-methylphenyl)sulfanylbenzene

C13H11ClS — CID 821952

IUPAC1-chloro-4-(4-methylphenyl)sulfanylbenzene
SMILESCc1ccc(Sc2ccc(Cl)cc2)cc1
InChIInChI=1S/C13H11ClS/c1-10-2-6-12(7-3-10)15-13-8-4-11(14)5-9-13/h2-9H,1H3
InChIKeyKSYWHJUSVFTXBP-UHFFFAOYSA-N
MW234.75 g/mol
LogP4.80
Rot. Bonds2

About 1-chloro-4-(4-methylphenyl)sulfanylbenzene

1-chloro-4-(4-methylphenyl)sulfanylbenzene (PubChem CID 821952) has the molecular formula C13H11ClS and a molecular weight of 234.75 g/mol. Its IUPAC name is 1-chloro-4-(4-methylphenyl)sulfanylbenzene.

Molecular Properties

Compound Name1-chloro-4-(4-methylphenyl)sulfanylbenzene
PubChem CID821952
Molecular FormulaC13H11ClS
Molecular Weight234.75 g/mol
Exact Mass234.03
IUPAC Name1-chloro-4-(4-methylphenyl)sulfanylbenzene
SMILESCc1ccc(Sc2ccc(Cl)cc2)cc1
InChIInChI=1S/C13H11ClS/c1-10-2-6-12(7-3-10)15-13-8-4-11(14)5-9-13/h2-9H,1H3
InChIKeyKSYWHJUSVFTXBP-UHFFFAOYSA-N
XLogP4.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.75
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(4-methylphenyl)sulfanylbenzene?
The IUPAC name of 1-chloro-4-(4-methylphenyl)sulfanylbenzene (CID 821952) is 1-chloro-4-(4-methylphenyl)sulfanylbenzene.
What is the SMILES notation for 1-chloro-4-(4-methylphenyl)sulfanylbenzene?
The canonical SMILES for 1-chloro-4-(4-methylphenyl)sulfanylbenzene is Cc1ccc(Sc2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-chloro-4-(4-methylphenyl)sulfanylbenzene?
The InChIKey is KSYWHJUSVFTXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClS/c1-10-2-6-12(7-3-10)15-13-8-4-11(14)5-9-13/h2-9H,1H3.
What are the key properties of 1-chloro-4-(4-methylphenyl)sulfanylbenzene?
1-chloro-4-(4-methylphenyl)sulfanylbenzene has a molecular weight of 234.75 g/mol, XLogP of 4.80, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(4-methylphenyl)sulfanylbenzene is sourced from PubChem (CID 821952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).