1-bromo-5-chloro-3-methyl-2-methylsulfanylbenzene

C8H8BrClS — CID 91473252

IUPAC1-bromo-5-chloro-3-methyl-2-methylsulfanylbenzene
SMILESCSc1c(C)cc(Cl)cc1Br
InChIInChI=1S/C8H8BrClS/c1-5-3-6(10)4-7(9)8(5)11-2/h3-4H,1-2H3
InChIKeyIKPMEFCJWDNQKG-UHFFFAOYSA-N
MW251.58 g/mol
LogP4.13
Rot. Bonds1

About 1-bromo-5-chloro-3-methyl-2-methylsulfanylbenzene

1-bromo-5-chloro-3-methyl-2-methylsulfanylbenzene (PubChem CID 91473252) has the molecular formula C8H8BrClS and a molecular weight of 251.58 g/mol. Its IUPAC name is 1-bromo-5-chloro-3-methyl-2-methylsulfanylbenzene.

Molecular Properties

Compound Name1-bromo-5-chloro-3-methyl-2-methylsulfanylbenzene
PubChem CID91473252
Molecular FormulaC8H8BrClS
Molecular Weight251.58 g/mol
Exact Mass249.92
IUPAC Name1-bromo-5-chloro-3-methyl-2-methylsulfanylbenzene
SMILESCSc1c(C)cc(Cl)cc1Br
InChIInChI=1S/C8H8BrClS/c1-5-3-6(10)4-7(9)8(5)11-2/h3-4H,1-2H3
InChIKeyIKPMEFCJWDNQKG-UHFFFAOYSA-N
XLogP4.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.58
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-Bromo-3-(chloromethyl)-2-(methylsulfanyl)benzene
CID 165915946
(2-Bromo-6-chloro-4-(trifluoromethyl)phenyl)(methyl)sulfane
CID 164895812
2-Bromo-1-(4-chlorophenylsulfanyl)-4-methylbenzene
CID 68681187
1-Bromo-2-(4-chloro-2-methyl-phenylsulfanyl)-benzene
CID 68684292
8-bromo-6-chloro-4-cyclopropyl-3,4-dihydro-2H-thiochromene
CID 123552779
1-Bromo-3-chloro-5-(2-methylsulfanylphenyl)benzene
CID 146504059
1-Bromo-3-(3-chlorophenyl)-2-methylsulfanylbenzene
CID 155328573
1-Bromo-3-(3-chlorophenyl)-2-methylsulfinylbenzene
CID 155328574
1-Bromo-3-(2-chlorophenyl)-2-methylsulfanylbenzene
CID 155328788
1-Bromo-3-(4-chlorophenyl)-2-methylsulfanylbenzene
CID 155329021
1-Bromo-3-(3-chlorophenyl)-2-ethylsulfanylbenzene
CID 155484251
2-Bromo-4-chloro-6-methylbenzenethiol
CID 50998050

Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-chloro-3-methyl-2-methylsulfanylbenzene?
The IUPAC name of 1-bromo-5-chloro-3-methyl-2-methylsulfanylbenzene (CID 91473252) is 1-bromo-5-chloro-3-methyl-2-methylsulfanylbenzene.
What is the SMILES notation for 1-bromo-5-chloro-3-methyl-2-methylsulfanylbenzene?
The canonical SMILES for 1-bromo-5-chloro-3-methyl-2-methylsulfanylbenzene is CSc1c(C)cc(Cl)cc1Br.
What is the InChIKey of 1-bromo-5-chloro-3-methyl-2-methylsulfanylbenzene?
The InChIKey is IKPMEFCJWDNQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrClS/c1-5-3-6(10)4-7(9)8(5)11-2/h3-4H,1-2H3.
What are the key properties of 1-bromo-5-chloro-3-methyl-2-methylsulfanylbenzene?
1-bromo-5-chloro-3-methyl-2-methylsulfanylbenzene has a molecular weight of 251.58 g/mol, XLogP of 4.13, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-chloro-3-methyl-2-methylsulfanylbenzene is sourced from PubChem (CID 91473252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).