2-bromo-1-(4-chlorophenyl)sulfanyl-4-methylbenzene

C13H10BrClS — CID 68681187

IUPAC2-bromo-1-(4-chlorophenyl)sulfanyl-4-methylbenzene
SMILESCc1ccc(Sc2ccc(Cl)cc2)c(Br)c1
InChIInChI=1S/C13H10BrClS/c1-9-2-7-13(12(14)8-9)16-11-5-3-10(15)4-6-11/h2-8H,1H3
InChIKeyLZYPBRAXFIKDDZ-UHFFFAOYSA-N
MW313.65 g/mol
LogP5.56
Rot. Bonds2

About 2-bromo-1-(4-chlorophenyl)sulfanyl-4-methylbenzene

2-bromo-1-(4-chlorophenyl)sulfanyl-4-methylbenzene (PubChem CID 68681187) has the molecular formula C13H10BrClS and a molecular weight of 313.65 g/mol. Its IUPAC name is 2-bromo-1-(4-chlorophenyl)sulfanyl-4-methylbenzene.

Molecular Properties

Compound Name2-bromo-1-(4-chlorophenyl)sulfanyl-4-methylbenzene
PubChem CID68681187
Molecular FormulaC13H10BrClS
Molecular Weight313.65 g/mol
Exact Mass311.94
IUPAC Name2-bromo-1-(4-chlorophenyl)sulfanyl-4-methylbenzene
SMILESCc1ccc(Sc2ccc(Cl)cc2)c(Br)c1
InChIInChI=1S/C13H10BrClS/c1-9-2-7-13(12(14)8-9)16-11-5-3-10(15)4-6-11/h2-8H,1H3
InChIKeyLZYPBRAXFIKDDZ-UHFFFAOYSA-N
XLogP5.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.65
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(4-chlorophenyl)sulfanyl-4-methylbenzene?
The IUPAC name of 2-bromo-1-(4-chlorophenyl)sulfanyl-4-methylbenzene (CID 68681187) is 2-bromo-1-(4-chlorophenyl)sulfanyl-4-methylbenzene.
What is the SMILES notation for 2-bromo-1-(4-chlorophenyl)sulfanyl-4-methylbenzene?
The canonical SMILES for 2-bromo-1-(4-chlorophenyl)sulfanyl-4-methylbenzene is Cc1ccc(Sc2ccc(Cl)cc2)c(Br)c1.
What is the InChIKey of 2-bromo-1-(4-chlorophenyl)sulfanyl-4-methylbenzene?
The InChIKey is LZYPBRAXFIKDDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClS/c1-9-2-7-13(12(14)8-9)16-11-5-3-10(15)4-6-11/h2-8H,1H3.
What are the key properties of 2-bromo-1-(4-chlorophenyl)sulfanyl-4-methylbenzene?
2-bromo-1-(4-chlorophenyl)sulfanyl-4-methylbenzene has a molecular weight of 313.65 g/mol, XLogP of 5.56, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(4-chlorophenyl)sulfanyl-4-methylbenzene is sourced from PubChem (CID 68681187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).