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

C8H8BrClS — CID 91881172

IUPAC5-bromo-1-chloro-2-methyl-3-methylsulfanylbenzene
SMILESCSc1cc(Br)cc(Cl)c1C
InChIInChI=1S/C8H8BrClS/c1-5-7(10)3-6(9)4-8(5)11-2/h3-4H,1-2H3
InChIKeyUMAOHNSEAPHCMH-UHFFFAOYSA-N
MW251.58 g/mol
LogP4.13
Rot. Bonds1

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

5-bromo-1-chloro-2-methyl-3-methylsulfanylbenzene (PubChem CID 91881172) has the molecular formula C8H8BrClS and a molecular weight of 251.58 g/mol. Its IUPAC name is 5-bromo-1-chloro-2-methyl-3-methylsulfanylbenzene.

Molecular Properties

Compound Name5-bromo-1-chloro-2-methyl-3-methylsulfanylbenzene
PubChem CID91881172
Molecular FormulaC8H8BrClS
Molecular Weight251.58 g/mol
Exact Mass249.92
IUPAC Name5-bromo-1-chloro-2-methyl-3-methylsulfanylbenzene
SMILESCSc1cc(Br)cc(Cl)c1C
InChIInChI=1S/C8H8BrClS/c1-5-7(10)3-6(9)4-8(5)11-2/h3-4H,1-2H3
InChIKeyUMAOHNSEAPHCMH-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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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-chloro-2-methyl-3-methylsulfanylbenzene?
The IUPAC name of 5-bromo-1-chloro-2-methyl-3-methylsulfanylbenzene (CID 91881172) is 5-bromo-1-chloro-2-methyl-3-methylsulfanylbenzene.
What is the SMILES notation for 5-bromo-1-chloro-2-methyl-3-methylsulfanylbenzene?
The canonical SMILES for 5-bromo-1-chloro-2-methyl-3-methylsulfanylbenzene is CSc1cc(Br)cc(Cl)c1C.
What is the InChIKey of 5-bromo-1-chloro-2-methyl-3-methylsulfanylbenzene?
The InChIKey is UMAOHNSEAPHCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrClS/c1-5-7(10)3-6(9)4-8(5)11-2/h3-4H,1-2H3.
What are the key properties of 5-bromo-1-chloro-2-methyl-3-methylsulfanylbenzene?
5-bromo-1-chloro-2-methyl-3-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 5-bromo-1-chloro-2-methyl-3-methylsulfanylbenzene is sourced from PubChem (CID 91881172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).