2-(4-bromo-2-methylsulfanylphenyl)acetonitrile

C9H8BrNS — CID 90299197

IUPAC2-(4-bromo-2-methylsulfanylphenyl)acetonitrile
SMILESCSc1cc(Br)ccc1CC#N
InChIInChI=1S/C9H8BrNS/c1-12-9-6-8(10)3-2-7(9)4-5-11/h2-3,6H,4H2,1H3
InChIKeyPDEWRACDXUHFMN-UHFFFAOYSA-N
MW242.14 g/mol
LogP3.24
Rot. Bonds2

About 2-(4-bromo-2-methylsulfanylphenyl)acetonitrile

2-(4-bromo-2-methylsulfanylphenyl)acetonitrile (PubChem CID 90299197) has the molecular formula C9H8BrNS and a molecular weight of 242.14 g/mol. Its IUPAC name is 2-(4-bromo-2-methylsulfanylphenyl)acetonitrile.

Molecular Properties

Compound Name2-(4-bromo-2-methylsulfanylphenyl)acetonitrile
PubChem CID90299197
Molecular FormulaC9H8BrNS
Molecular Weight242.14 g/mol
Exact Mass240.96
IUPAC Name2-(4-bromo-2-methylsulfanylphenyl)acetonitrile
SMILESCSc1cc(Br)ccc1CC#N
InChIInChI=1S/C9H8BrNS/c1-12-9-6-8(10)3-2-7(9)4-5-11/h2-3,6H,4H2,1H3
InChIKeyPDEWRACDXUHFMN-UHFFFAOYSA-N
XLogP3.24
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.14
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(4-Bromophenyl)methylsulfanyl]benzonitrile
CID 55471035
3-Bromo-5-(methylsulfanyl)benzonitrile
CID 91880746
2-(3-Bromophenyl)sulfanyl-6-fluorobenzonitrile
CID 10518843
Benzonitrile, 4-bromo-2-[(2,2,2-trifluoroethyl)thio]-
CID 90239241
(5-Bromo-2-(trifluoromethyl)phenyl)(methyl)sulfane
CID 91880752
4-Bromo-5-fluoro-2-(2,2,2-trifluoroethylsulfanyl)benzonitrile
CID 117762533
2-Bromo-3-fluoro-6-methylsulfanylbenzonitrile
CID 118164996
4-Bromo-3-(difluoromethyl)-2-(methylthio)benzonitrile
CID 146451341
4-Bromo-2-fluoro-6-(methylthio)benzonitrile
CID 171101940
2-(4-Bromo-benzoyl)-3,3-bis-methylsulfanyl-acrylonitrile
CID 14875620
2-(2-Bromo-6-methylsulfanylphenyl)acetonitrile
CID 117356877
2-Bromo-6-(trifluoromethylthio)benzonitrile
CID 45933695

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-methylsulfanylphenyl)acetonitrile?
The IUPAC name of 2-(4-bromo-2-methylsulfanylphenyl)acetonitrile (CID 90299197) is 2-(4-bromo-2-methylsulfanylphenyl)acetonitrile.
What is the SMILES notation for 2-(4-bromo-2-methylsulfanylphenyl)acetonitrile?
The canonical SMILES for 2-(4-bromo-2-methylsulfanylphenyl)acetonitrile is CSc1cc(Br)ccc1CC#N.
What is the InChIKey of 2-(4-bromo-2-methylsulfanylphenyl)acetonitrile?
The InChIKey is PDEWRACDXUHFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNS/c1-12-9-6-8(10)3-2-7(9)4-5-11/h2-3,6H,4H2,1H3.
What are the key properties of 2-(4-bromo-2-methylsulfanylphenyl)acetonitrile?
2-(4-bromo-2-methylsulfanylphenyl)acetonitrile has a molecular weight of 242.14 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-methylsulfanylphenyl)acetonitrile is sourced from PubChem (CID 90299197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).