1-bromo-3-chloro-5-(2-methylsulfanylphenyl)benzene

C13H10BrClS — CID 146504059

IUPAC1-bromo-3-chloro-5-(2-methylsulfanylphenyl)benzene
SMILESCSc1ccccc1-c1cc(Cl)cc(Br)c1
InChIInChI=1S/C13H10BrClS/c1-16-13-5-3-2-4-12(13)9-6-10(14)8-11(15)7-9/h2-8H,1H3
InChIKeySCLSBKSDZACBID-UHFFFAOYSA-N
MW313.65 g/mol
LogP5.49
Rot. Bonds2

About 1-bromo-3-chloro-5-(2-methylsulfanylphenyl)benzene

1-bromo-3-chloro-5-(2-methylsulfanylphenyl)benzene (PubChem CID 146504059) has the molecular formula C13H10BrClS and a molecular weight of 313.65 g/mol. Its IUPAC name is 1-bromo-3-chloro-5-(2-methylsulfanylphenyl)benzene.

Molecular Properties

Compound Name1-bromo-3-chloro-5-(2-methylsulfanylphenyl)benzene
PubChem CID146504059
Molecular FormulaC13H10BrClS
Molecular Weight313.65 g/mol
Exact Mass311.94
IUPAC Name1-bromo-3-chloro-5-(2-methylsulfanylphenyl)benzene
SMILESCSc1ccccc1-c1cc(Cl)cc(Br)c1
InChIInChI=1S/C13H10BrClS/c1-16-13-5-3-2-4-12(13)9-6-10(14)8-11(15)7-9/h2-8H,1H3
InChIKeySCLSBKSDZACBID-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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Related Compounds

3-Bromo-5-chlorobiphenyl
CID 14452541
1-bromo-2-chloro-5-methyl-11,12-dihydro-5H-benzo[d][1]benzothiocine
CID 134385421
1-Bromo-2-(4-chloro-2-methylsulfanylphenyl)-3-fluorobenzene
CID 163240684
2-Bromo-4-[chloro-(2-methylsulfanylphenyl)methyl]-1-fluorobenzene
CID 79742681
1-Bromo-4-[bromo-(2-methylsulfanylphenyl)methyl]-2-chloro-5-fluorobenzene
CID 105400067
1-Bromo-2-chloro-4-[chloro-(2-methylsulfanylphenyl)methyl]-5-fluorobenzene
CID 113712356
2-(3-Bromopropylthio)-5-chlorobiphenyl
CID 20367395
3-Chloro-4-bromo-2-phenyl(methylthio)benzene
CID 21183158
1-Bromo-4-chloro-3-(4-methylthiobenzyl)benzene
CID 46206114
2-Bromo-4-chloro-1-(2-methylsulfonylphenyl)benzene
CID 57175406
4-Bromo-3'-chloro-2-(methylsulfonyl)biphenyl
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6-bromo-8-chloro-4,4-dimethyl-3,4-dihydro-2H-thiochromene
CID 66764938

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-chloro-5-(2-methylsulfanylphenyl)benzene?
The IUPAC name of 1-bromo-3-chloro-5-(2-methylsulfanylphenyl)benzene (CID 146504059) is 1-bromo-3-chloro-5-(2-methylsulfanylphenyl)benzene.
What is the SMILES notation for 1-bromo-3-chloro-5-(2-methylsulfanylphenyl)benzene?
The canonical SMILES for 1-bromo-3-chloro-5-(2-methylsulfanylphenyl)benzene is CSc1ccccc1-c1cc(Cl)cc(Br)c1.
What is the InChIKey of 1-bromo-3-chloro-5-(2-methylsulfanylphenyl)benzene?
The InChIKey is SCLSBKSDZACBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClS/c1-16-13-5-3-2-4-12(13)9-6-10(14)8-11(15)7-9/h2-8H,1H3.
What are the key properties of 1-bromo-3-chloro-5-(2-methylsulfanylphenyl)benzene?
1-bromo-3-chloro-5-(2-methylsulfanylphenyl)benzene 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-bromo-3-chloro-5-(2-methylsulfanylphenyl)benzene is sourced from PubChem (CID 146504059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).