4-bromo-2-(2-chlorophenyl)-1-methylsulfanylbenzene

C13H10BrClS — CID 147030945

IUPAC4-bromo-2-(2-chlorophenyl)-1-methylsulfanylbenzene
SMILESCSc1ccc(Br)cc1-c1ccccc1Cl
InChIInChI=1S/C13H10BrClS/c1-16-13-7-6-9(14)8-11(13)10-4-2-3-5-12(10)15/h2-8H,1H3
InChIKeyAXPAKPKYXKRAFM-UHFFFAOYSA-N
MW313.65 g/mol
LogP5.49
Rot. Bonds2

About 4-bromo-2-(2-chlorophenyl)-1-methylsulfanylbenzene

4-bromo-2-(2-chlorophenyl)-1-methylsulfanylbenzene (PubChem CID 147030945) has the molecular formula C13H10BrClS and a molecular weight of 313.65 g/mol. Its IUPAC name is 4-bromo-2-(2-chlorophenyl)-1-methylsulfanylbenzene.

Molecular Properties

Compound Name4-bromo-2-(2-chlorophenyl)-1-methylsulfanylbenzene
PubChem CID147030945
Molecular FormulaC13H10BrClS
Molecular Weight313.65 g/mol
Exact Mass311.94
IUPAC Name4-bromo-2-(2-chlorophenyl)-1-methylsulfanylbenzene
SMILESCSc1ccc(Br)cc1-c1ccccc1Cl
InChIInChI=1S/C13H10BrClS/c1-16-13-7-6-9(14)8-11(13)10-4-2-3-5-12(10)15/h2-8H,1H3
InChIKeyAXPAKPKYXKRAFM-UHFFFAOYSA-N
XLogP5.49
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 ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2-chlorophenyl)-1-methylsulfanylbenzene?
The IUPAC name of 4-bromo-2-(2-chlorophenyl)-1-methylsulfanylbenzene (CID 147030945) is 4-bromo-2-(2-chlorophenyl)-1-methylsulfanylbenzene.
What is the SMILES notation for 4-bromo-2-(2-chlorophenyl)-1-methylsulfanylbenzene?
The canonical SMILES for 4-bromo-2-(2-chlorophenyl)-1-methylsulfanylbenzene is CSc1ccc(Br)cc1-c1ccccc1Cl.
What is the InChIKey of 4-bromo-2-(2-chlorophenyl)-1-methylsulfanylbenzene?
The InChIKey is AXPAKPKYXKRAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClS/c1-16-13-7-6-9(14)8-11(13)10-4-2-3-5-12(10)15/h2-8H,1H3.
What are the key properties of 4-bromo-2-(2-chlorophenyl)-1-methylsulfanylbenzene?
4-bromo-2-(2-chlorophenyl)-1-methylsulfanylbenzene has a molecular weight of 313.65 g/mol, XLogP of 5.49, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2-chlorophenyl)-1-methylsulfanylbenzene is sourced from PubChem (CID 147030945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).