3-bromo-6-methyl-2-sulfanylbenzonitrile

C8H6BrNS — CID 171009713

IUPAC3-bromo-6-methyl-2-sulfanylbenzonitrile
SMILESCc1ccc(Br)c(S)c1C#N
InChIInChI=1S/C8H6BrNS/c1-5-2-3-7(9)8(11)6(5)4-10/h2-3,11H,1H3
InChIKeyJKNLTIZUZUHRRL-UHFFFAOYSA-N
MW228.11 g/mol
LogP2.92
Rot. Bonds

About 3-bromo-6-methyl-2-sulfanylbenzonitrile

3-bromo-6-methyl-2-sulfanylbenzonitrile (PubChem CID 171009713) has the molecular formula C8H6BrNS and a molecular weight of 228.11 g/mol. Its IUPAC name is 3-bromo-6-methyl-2-sulfanylbenzonitrile.

Molecular Properties

Compound Name3-bromo-6-methyl-2-sulfanylbenzonitrile
PubChem CID171009713
Molecular FormulaC8H6BrNS
Molecular Weight228.11 g/mol
Exact Mass226.94
IUPAC Name3-bromo-6-methyl-2-sulfanylbenzonitrile
SMILESCc1ccc(Br)c(S)c1C#N
InChIInChI=1S/C8H6BrNS/c1-5-2-3-7(9)8(11)6(5)4-10/h2-3,11H,1H3
InChIKeyJKNLTIZUZUHRRL-UHFFFAOYSA-N
XLogP2.92
TPSA23.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.11
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-methyl-2-sulfanylbenzonitrile?
The IUPAC name of 3-bromo-6-methyl-2-sulfanylbenzonitrile (CID 171009713) is 3-bromo-6-methyl-2-sulfanylbenzonitrile.
What is the SMILES notation for 3-bromo-6-methyl-2-sulfanylbenzonitrile?
The canonical SMILES for 3-bromo-6-methyl-2-sulfanylbenzonitrile is Cc1ccc(Br)c(S)c1C#N.
What is the InChIKey of 3-bromo-6-methyl-2-sulfanylbenzonitrile?
The InChIKey is JKNLTIZUZUHRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrNS/c1-5-2-3-7(9)8(11)6(5)4-10/h2-3,11H,1H3.
What are the key properties of 3-bromo-6-methyl-2-sulfanylbenzonitrile?
3-bromo-6-methyl-2-sulfanylbenzonitrile has a molecular weight of 228.11 g/mol, XLogP of 2.92, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-methyl-2-sulfanylbenzonitrile is sourced from PubChem (CID 171009713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).