3-bromo-2-chloro-6-methylsulfanylbenzonitrile

C8H5BrClNS — CID 54426727

IUPAC3-bromo-2-chloro-6-methylsulfanylbenzonitrile
SMILESCSc1ccc(Br)c(Cl)c1C#N
InChIInChI=1S/C8H5BrClNS/c1-12-7-3-2-6(9)8(10)5(7)4-11/h2-3H,1H3
InChIKeyWEQAOCPCELTIEQ-UHFFFAOYSA-N
MW262.56 g/mol
LogP3.70
Rot. Bonds1

About 3-bromo-2-chloro-6-methylsulfanylbenzonitrile

3-bromo-2-chloro-6-methylsulfanylbenzonitrile (PubChem CID 54426727) has the molecular formula C8H5BrClNS and a molecular weight of 262.56 g/mol. Its IUPAC name is 3-bromo-2-chloro-6-methylsulfanylbenzonitrile.

Molecular Properties

Compound Name3-bromo-2-chloro-6-methylsulfanylbenzonitrile
PubChem CID54426727
Molecular FormulaC8H5BrClNS
Molecular Weight262.56 g/mol
Exact Mass260.90
IUPAC Name3-bromo-2-chloro-6-methylsulfanylbenzonitrile
SMILESCSc1ccc(Br)c(Cl)c1C#N
InChIInChI=1S/C8H5BrClNS/c1-12-7-3-2-6(9)8(10)5(7)4-11/h2-3H,1H3
InChIKeyWEQAOCPCELTIEQ-UHFFFAOYSA-N
XLogP3.70
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.56
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-chloro-6-methylsulfanylbenzonitrile?
The IUPAC name of 3-bromo-2-chloro-6-methylsulfanylbenzonitrile (CID 54426727) is 3-bromo-2-chloro-6-methylsulfanylbenzonitrile.
What is the SMILES notation for 3-bromo-2-chloro-6-methylsulfanylbenzonitrile?
The canonical SMILES for 3-bromo-2-chloro-6-methylsulfanylbenzonitrile is CSc1ccc(Br)c(Cl)c1C#N.
What is the InChIKey of 3-bromo-2-chloro-6-methylsulfanylbenzonitrile?
The InChIKey is WEQAOCPCELTIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrClNS/c1-12-7-3-2-6(9)8(10)5(7)4-11/h2-3H,1H3.
What are the key properties of 3-bromo-2-chloro-6-methylsulfanylbenzonitrile?
3-bromo-2-chloro-6-methylsulfanylbenzonitrile has a molecular weight of 262.56 g/mol, XLogP of 3.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-chloro-6-methylsulfanylbenzonitrile is sourced from PubChem (CID 54426727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).