3-bromo-1-chloro-4,5-dimethyl-2-methylsulfanylbenzene

C9H10BrClS — CID 171085178

IUPAC3-bromo-1-chloro-4,5-dimethyl-2-methylsulfanylbenzene
SMILESCSc1c(Cl)cc(C)c(C)c1Br
InChIInChI=1S/C9H10BrClS/c1-5-4-7(11)9(12-3)8(10)6(5)2/h4H,1-3H3
InChIKeyOWNYTXFLOHQGRT-UHFFFAOYSA-N
MW265.60 g/mol
LogP4.44
Rot. Bonds1

About 3-bromo-1-chloro-4,5-dimethyl-2-methylsulfanylbenzene

3-bromo-1-chloro-4,5-dimethyl-2-methylsulfanylbenzene (PubChem CID 171085178) has the molecular formula C9H10BrClS and a molecular weight of 265.60 g/mol. Its IUPAC name is 3-bromo-1-chloro-4,5-dimethyl-2-methylsulfanylbenzene.

Molecular Properties

Compound Name3-bromo-1-chloro-4,5-dimethyl-2-methylsulfanylbenzene
PubChem CID171085178
Molecular FormulaC9H10BrClS
Molecular Weight265.60 g/mol
Exact Mass263.94
IUPAC Name3-bromo-1-chloro-4,5-dimethyl-2-methylsulfanylbenzene
SMILESCSc1c(Cl)cc(C)c(C)c1Br
InChIInChI=1S/C9H10BrClS/c1-5-4-7(11)9(12-3)8(10)6(5)2/h4H,1-3H3
InChIKeyOWNYTXFLOHQGRT-UHFFFAOYSA-N
XLogP4.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.60
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-chloro-4,5-dimethyl-2-methylsulfanylbenzene?
The IUPAC name of 3-bromo-1-chloro-4,5-dimethyl-2-methylsulfanylbenzene (CID 171085178) is 3-bromo-1-chloro-4,5-dimethyl-2-methylsulfanylbenzene.
What is the SMILES notation for 3-bromo-1-chloro-4,5-dimethyl-2-methylsulfanylbenzene?
The canonical SMILES for 3-bromo-1-chloro-4,5-dimethyl-2-methylsulfanylbenzene is CSc1c(Cl)cc(C)c(C)c1Br.
What is the InChIKey of 3-bromo-1-chloro-4,5-dimethyl-2-methylsulfanylbenzene?
The InChIKey is OWNYTXFLOHQGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrClS/c1-5-4-7(11)9(12-3)8(10)6(5)2/h4H,1-3H3.
What are the key properties of 3-bromo-1-chloro-4,5-dimethyl-2-methylsulfanylbenzene?
3-bromo-1-chloro-4,5-dimethyl-2-methylsulfanylbenzene has a molecular weight of 265.60 g/mol, XLogP of 4.44, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-chloro-4,5-dimethyl-2-methylsulfanylbenzene is sourced from PubChem (CID 171085178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).