3-bromo-5-methylsulfanylbenzonitrile

C8H6BrNS — CID 91880746

IUPAC3-bromo-5-methylsulfanylbenzonitrile
SMILESCSc1cc(Br)cc(C#N)c1
InChIInChI=1S/C8H6BrNS/c1-11-8-3-6(5-10)2-7(9)4-8/h2-4H,1H3
InChIKeyMMCOQWZRPLXUAO-UHFFFAOYSA-N
MW228.11 g/mol
LogP3.04
Rot. Bonds1

About 3-bromo-5-methylsulfanylbenzonitrile

3-bromo-5-methylsulfanylbenzonitrile (PubChem CID 91880746) has the molecular formula C8H6BrNS and a molecular weight of 228.11 g/mol. Its IUPAC name is 3-bromo-5-methylsulfanylbenzonitrile.

Molecular Properties

Compound Name3-bromo-5-methylsulfanylbenzonitrile
PubChem CID91880746
Molecular FormulaC8H6BrNS
Molecular Weight228.11 g/mol
Exact Mass226.94
IUPAC Name3-bromo-5-methylsulfanylbenzonitrile
SMILESCSc1cc(Br)cc(C#N)c1
InChIInChI=1S/C8H6BrNS/c1-11-8-3-6(5-10)2-7(9)4-8/h2-4H,1H3
InChIKeyMMCOQWZRPLXUAO-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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Related Compounds

3-Bromo-5-trifluoromethylthioanisole
CID 46738946
2-(4-Bromo-2-methylsulfanylphenyl)acetonitrile
CID 90299197
2-(3-Bromo-5-methylphenyl)sulfanyl-6-fluorobenzonitrile
CID 10853250
2-Bromo-3-fluoro-6-methylsulfanylbenzonitrile
CID 118164996
1-Bromo-3-(difluoromethyl)-5-methylsulfanylbenzene
CID 162523358
4-Bromo-2-fluoro-6-(methylthio)benzonitrile
CID 171101940
3-Bromo-4-(Methylthio)benzonitrile
CID 79018242
2-(2-Bromo-6-methylsulfanylphenyl)acetonitrile
CID 117356877
3-Bromo-5-(2-fluorophenyl)sulfanylbenzonitrile
CID 102818320
3-Bromo-5-(3,4-difluorophenyl)sulfanylbenzonitrile
CID 102818405
3-Bromo-5-(2,4-difluorophenyl)sulfanylbenzonitrile
CID 102818411
3-(3-Bromophenyl)sulfanyl-5-fluorobenzonitrile
CID 102818478

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methylsulfanylbenzonitrile?
The IUPAC name of 3-bromo-5-methylsulfanylbenzonitrile (CID 91880746) is 3-bromo-5-methylsulfanylbenzonitrile.
What is the SMILES notation for 3-bromo-5-methylsulfanylbenzonitrile?
The canonical SMILES for 3-bromo-5-methylsulfanylbenzonitrile is CSc1cc(Br)cc(C#N)c1.
What is the InChIKey of 3-bromo-5-methylsulfanylbenzonitrile?
The InChIKey is MMCOQWZRPLXUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrNS/c1-11-8-3-6(5-10)2-7(9)4-8/h2-4H,1H3.
What are the key properties of 3-bromo-5-methylsulfanylbenzonitrile?
3-bromo-5-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-5-methylsulfanylbenzonitrile is sourced from PubChem (CID 91880746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).