1-(2-bromophenyl)-3-chloro-2-methylsulfanylbenzene

C13H10BrClS — CID 166055471

IUPAC1-(2-bromophenyl)-3-chloro-2-methylsulfanylbenzene
SMILESCSc1c(Cl)cccc1-c1ccccc1Br
InChIInChI=1S/C13H10BrClS/c1-16-13-10(6-4-8-12(13)15)9-5-2-3-7-11(9)14/h2-8H,1H3
InChIKeyUNGLGNOZMOVWOU-UHFFFAOYSA-N
MW313.65 g/mol
LogP5.49
Rot. Bonds2

About 1-(2-bromophenyl)-3-chloro-2-methylsulfanylbenzene

1-(2-bromophenyl)-3-chloro-2-methylsulfanylbenzene (PubChem CID 166055471) has the molecular formula C13H10BrClS and a molecular weight of 313.65 g/mol. Its IUPAC name is 1-(2-bromophenyl)-3-chloro-2-methylsulfanylbenzene.

Molecular Properties

Compound Name1-(2-bromophenyl)-3-chloro-2-methylsulfanylbenzene
PubChem CID166055471
Molecular FormulaC13H10BrClS
Molecular Weight313.65 g/mol
Exact Mass311.94
IUPAC Name1-(2-bromophenyl)-3-chloro-2-methylsulfanylbenzene
SMILESCSc1c(Cl)cccc1-c1ccccc1Br
InChIInChI=1S/C13H10BrClS/c1-16-13-10(6-4-8-12(13)15)9-5-2-3-7-11(9)14/h2-8H,1H3
InChIKeyUNGLGNOZMOVWOU-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 1-(2-bromophenyl)-3-chloro-2-methylsulfanylbenzene?
The IUPAC name of 1-(2-bromophenyl)-3-chloro-2-methylsulfanylbenzene (CID 166055471) is 1-(2-bromophenyl)-3-chloro-2-methylsulfanylbenzene.
What is the SMILES notation for 1-(2-bromophenyl)-3-chloro-2-methylsulfanylbenzene?
The canonical SMILES for 1-(2-bromophenyl)-3-chloro-2-methylsulfanylbenzene is CSc1c(Cl)cccc1-c1ccccc1Br.
What is the InChIKey of 1-(2-bromophenyl)-3-chloro-2-methylsulfanylbenzene?
The InChIKey is UNGLGNOZMOVWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClS/c1-16-13-10(6-4-8-12(13)15)9-5-2-3-7-11(9)14/h2-8H,1H3.
What are the key properties of 1-(2-bromophenyl)-3-chloro-2-methylsulfanylbenzene?
1-(2-bromophenyl)-3-chloro-2-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 1-(2-bromophenyl)-3-chloro-2-methylsulfanylbenzene is sourced from PubChem (CID 166055471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).