5-bromo-2-(methylsulfonylmethyl)benzonitrile

C9H8BrNO2S — CID 130559972

IUPAC5-bromo-2-(methylsulfonylmethyl)benzonitrile
SMILESCS(=O)(=O)Cc1ccc(Br)cc1C#N
InChIInChI=1S/C9H8BrNO2S/c1-14(12,13)6-7-2-3-9(10)4-8(7)5-11/h2-4H,6H2,1H3
InChIKeyIQUHSRCIIQHYFV-UHFFFAOYSA-N
MW274.14 g/mol
LogP1.87
Rot. Bonds2

About 5-bromo-2-(methylsulfonylmethyl)benzonitrile

5-bromo-2-(methylsulfonylmethyl)benzonitrile (PubChem CID 130559972) has the molecular formula C9H8BrNO2S and a molecular weight of 274.14 g/mol. Its IUPAC name is 5-bromo-2-(methylsulfonylmethyl)benzonitrile.

Molecular Properties

Compound Name5-bromo-2-(methylsulfonylmethyl)benzonitrile
PubChem CID130559972
Molecular FormulaC9H8BrNO2S
Molecular Weight274.14 g/mol
Exact Mass272.95
IUPAC Name5-bromo-2-(methylsulfonylmethyl)benzonitrile
SMILESCS(=O)(=O)Cc1ccc(Br)cc1C#N
InChIInChI=1S/C9H8BrNO2S/c1-14(12,13)6-7-2-3-9(10)4-8(7)5-11/h2-4H,6H2,1H3
InChIKeyIQUHSRCIIQHYFV-UHFFFAOYSA-N
XLogP1.87
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.14
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-(methylsulfonylmethyl)phenol
CID 117219435
5-bromo-2-(methylsulfonylmethyl)aniline
CID 58656521
5-bromo-2-(hydroxymethyl)benzonitrile
CID 91883254
5-bromo-2-(sulfanylmethyl)benzonitrile
CID 91874411
[5-bromo-2-(methylsulfonylmethyl)phenyl]methanamine
CID 130559975
4-bromo-1-(methylsulfonylmethyl)-2-(trifluoromethyl)benzene
CID 117219409
2-fluoro-3-(methylsulfonylmethyl)benzonitrile
CID 107120026
3-(4-bromo-2-cyanophenyl)propyl acetate
CID 22503381
1-(2-cyanophenyl)-N-(2,4-dibromophenyl)methanesulfonamide
CID 60681030
tert-butyl N-[(4-bromo-2-cyanophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane
CID 144863027
4-bromo-2-cyano-1-(sulfamoylamino)benzene
CID 67402187
2-(4-bromo-2-cyanoanilino)-N-methylethanesulfonamide
CID 114175304

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(methylsulfonylmethyl)benzonitrile?
The IUPAC name of 5-bromo-2-(methylsulfonylmethyl)benzonitrile (CID 130559972) is 5-bromo-2-(methylsulfonylmethyl)benzonitrile.
What is the SMILES notation for 5-bromo-2-(methylsulfonylmethyl)benzonitrile?
The canonical SMILES for 5-bromo-2-(methylsulfonylmethyl)benzonitrile is CS(=O)(=O)Cc1ccc(Br)cc1C#N.
What is the InChIKey of 5-bromo-2-(methylsulfonylmethyl)benzonitrile?
The InChIKey is IQUHSRCIIQHYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO2S/c1-14(12,13)6-7-2-3-9(10)4-8(7)5-11/h2-4H,6H2,1H3.
What are the key properties of 5-bromo-2-(methylsulfonylmethyl)benzonitrile?
5-bromo-2-(methylsulfonylmethyl)benzonitrile has a molecular weight of 274.14 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(methylsulfonylmethyl)benzonitrile is sourced from PubChem (CID 130559972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).