2-(5-bromo-2-methylphenyl)sulfonylacetonitrile

C9H8BrNO2S — CID 116853748

IUPAC2-(5-bromo-2-methylphenyl)sulfonylacetonitrile
SMILESCc1ccc(Br)cc1S(=O)(=O)CC#N
InChIInChI=1S/C9H8BrNO2S/c1-7-2-3-8(10)6-9(7)14(12,13)5-4-11/h2-3,6H,5H2,1H3
InChIKeyNMTSLQQEANQKMN-UHFFFAOYSA-N
MW274.14 g/mol
LogP2.05
Rot. Bonds2

About 2-(5-bromo-2-methylphenyl)sulfonylacetonitrile

2-(5-bromo-2-methylphenyl)sulfonylacetonitrile (PubChem CID 116853748) has the molecular formula C9H8BrNO2S and a molecular weight of 274.14 g/mol. Its IUPAC name is 2-(5-bromo-2-methylphenyl)sulfonylacetonitrile.

Molecular Properties

Compound Name2-(5-bromo-2-methylphenyl)sulfonylacetonitrile
PubChem CID116853748
Molecular FormulaC9H8BrNO2S
Molecular Weight274.14 g/mol
Exact Mass272.95
IUPAC Name2-(5-bromo-2-methylphenyl)sulfonylacetonitrile
SMILESCc1ccc(Br)cc1S(=O)(=O)CC#N
InChIInChI=1S/C9H8BrNO2S/c1-7-2-3-8(10)6-9(7)14(12,13)5-4-11/h2-3,6H,5H2,1H3
InChIKeyNMTSLQQEANQKMN-UHFFFAOYSA-N
XLogP2.05
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 ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromo-2-methylphenyl)sulfonylacetonitrile
CID 146647386
2-(2,5-dibromophenyl)sulfonylacetonitrile
CID 2410977
2-(2-methylphenyl)sulfonylacetonitrile
CID 21255004
3-(5-bromo-2-methylphenyl)sulfonylpropan-1-ol
CID 116853238
2-(2-methoxy-4,5-dimethylphenyl)sulfonylacetonitrile
CID 28753057
2-(3-amino-2-methylphenyl)sulfonylacetonitrile
CID 81190225
5-bromo-N-(2-cyanophenyl)-2-methylbenzenesulfonamide
CID 8513690
2-(5-bromo-2-methylphenyl)acetonitrile
CID 12056531
5-bromo-2-methyl-N-[2-(methylamino)ethyl]benzenesulfonamide
CID 62658357
5-bromo-2-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 8777819
5-bromo-N-(3-cyano-4-fluorophenyl)-2-methylbenzenesulfonamide
CID 62316181
5-bromo-2-methyl-N-propan-2-ylbenzenesulfonamide
CID 8777711

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-methylphenyl)sulfonylacetonitrile?
The IUPAC name of 2-(5-bromo-2-methylphenyl)sulfonylacetonitrile (CID 116853748) is 2-(5-bromo-2-methylphenyl)sulfonylacetonitrile.
What is the SMILES notation for 2-(5-bromo-2-methylphenyl)sulfonylacetonitrile?
The canonical SMILES for 2-(5-bromo-2-methylphenyl)sulfonylacetonitrile is Cc1ccc(Br)cc1S(=O)(=O)CC#N.
What is the InChIKey of 2-(5-bromo-2-methylphenyl)sulfonylacetonitrile?
The InChIKey is NMTSLQQEANQKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO2S/c1-7-2-3-8(10)6-9(7)14(12,13)5-4-11/h2-3,6H,5H2,1H3.
What are the key properties of 2-(5-bromo-2-methylphenyl)sulfonylacetonitrile?
2-(5-bromo-2-methylphenyl)sulfonylacetonitrile has a molecular weight of 274.14 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-methylphenyl)sulfonylacetonitrile is sourced from PubChem (CID 116853748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).