3-bromo-4-methylsulfanylbenzonitrile

C8H6BrNS — CID 79018242

IUPAC3-bromo-4-methylsulfanylbenzonitrile
SMILESCSc1ccc(C#N)cc1Br
InChIInChI=1S/C8H6BrNS/c1-11-8-3-2-6(5-10)4-7(8)9/h2-4H,1H3
InChIKeyMESFBLVQIHUKOI-UHFFFAOYSA-N
MW228.11 g/mol
LogP3.04
Rot. Bonds1

About 3-bromo-4-methylsulfanylbenzonitrile

3-bromo-4-methylsulfanylbenzonitrile (PubChem CID 79018242) has the molecular formula C8H6BrNS and a molecular weight of 228.11 g/mol. Its IUPAC name is 3-bromo-4-methylsulfanylbenzonitrile.

Molecular Properties

Compound Name3-bromo-4-methylsulfanylbenzonitrile
PubChem CID79018242
Molecular FormulaC8H6BrNS
Molecular Weight228.11 g/mol
Exact Mass226.94
IUPAC Name3-bromo-4-methylsulfanylbenzonitrile
SMILESCSc1ccc(C#N)cc1Br
InChIInChI=1S/C8H6BrNS/c1-11-8-3-2-6(5-10)4-7(8)9/h2-4H,1H3
InChIKeyMESFBLVQIHUKOI-UHFFFAOYSA-N
XLogP3.04
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.11
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methylsulfanylbenzonitrile?
The IUPAC name of 3-bromo-4-methylsulfanylbenzonitrile (CID 79018242) is 3-bromo-4-methylsulfanylbenzonitrile.
What is the SMILES notation for 3-bromo-4-methylsulfanylbenzonitrile?
The canonical SMILES for 3-bromo-4-methylsulfanylbenzonitrile is CSc1ccc(C#N)cc1Br.
What is the InChIKey of 3-bromo-4-methylsulfanylbenzonitrile?
The InChIKey is MESFBLVQIHUKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrNS/c1-11-8-3-2-6(5-10)4-7(8)9/h2-4H,1H3.
What are the key properties of 3-bromo-4-methylsulfanylbenzonitrile?
3-bromo-4-methylsulfanylbenzonitrile has a molecular weight of 228.11 g/mol, XLogP of 3.04, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methylsulfanylbenzonitrile is sourced from PubChem (CID 79018242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).