4-[(1S)-1-bromoethyl]sulfonylbenzonitrile

C9H8BrNO2S — CID 69495064

IUPAC4-[(1S)-1-bromoethyl]sulfonylbenzonitrile
SMILESC[C@H](Br)S(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C9H8BrNO2S/c1-7(10)14(12,13)9-4-2-8(6-11)3-5-9/h2-5,7H,1H3/t7-/m1/s1
InChIKeyPBWOIYRFNQAVAE-SSDOTTSWSA-N
MW274.14 g/mol
LogP2.07
Rot. Bonds2

About 4-[(1S)-1-bromoethyl]sulfonylbenzonitrile

4-[(1S)-1-bromoethyl]sulfonylbenzonitrile (PubChem CID 69495064) has the molecular formula C9H8BrNO2S and a molecular weight of 274.14 g/mol. Its IUPAC name is 4-[(1S)-1-bromoethyl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[(1S)-1-bromoethyl]sulfonylbenzonitrile
PubChem CID69495064
Molecular FormulaC9H8BrNO2S
Molecular Weight274.14 g/mol
Exact Mass272.95
IUPAC Name4-[(1S)-1-bromoethyl]sulfonylbenzonitrile
SMILESC[C@H](Br)S(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C9H8BrNO2S/c1-7(10)14(12,13)9-4-2-8(6-11)3-5-9/h2-5,7H,1H3/t7-/m1/s1
InChIKeyPBWOIYRFNQAVAE-SSDOTTSWSA-N
XLogP2.07
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 ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-bromoethylsulfonylbenzene
CID 13411545
4-(1,1,1-trifluorobut-3-en-2-ylsulfonyl)benzonitrile
CID 174650079
N'-(4-cyanophenyl)sulfonyl-4-methylbenzenesulfonohydrazide
CID 8500681
4-(2-bromopropanoyl)benzonitrile
CID 22563379
4-[4-[4-(difluoromethylsulfonyl)phenyl]-1,4-diazepan-1-yl]benzonitrile
CID 51119674
azane;benzene-1,4-dicarbonitrile
CID 174336566
4-cyano-N-(2-methylpentan-3-yl)benzenesulfonamide
CID 47392283
ethyl 4-cyanobenzenesulfonate
CID 10878452
4-(4-fluorophenyl)sulfonylbenzonitrile
CID 21200851
N-(1-aminopropan-2-yl)-4-cyano-N-methylbenzenesulfonamide;hydrochloride
CID 119982419
2-[1-(4-methylphenyl)sulfonylethyl]pyrimidine-5-carbonitrile
CID 123801762
4-cyano-N-(3-methyl-2-oxobutyl)benzenesulfonamide
CID 64996357

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-bromoethyl]sulfonylbenzonitrile?
The IUPAC name of 4-[(1S)-1-bromoethyl]sulfonylbenzonitrile (CID 69495064) is 4-[(1S)-1-bromoethyl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[(1S)-1-bromoethyl]sulfonylbenzonitrile?
The canonical SMILES for 4-[(1S)-1-bromoethyl]sulfonylbenzonitrile is C[C@H](Br)S(=O)(=O)c1ccc(C#N)cc1.
What is the InChIKey of 4-[(1S)-1-bromoethyl]sulfonylbenzonitrile?
The InChIKey is PBWOIYRFNQAVAE-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H8BrNO2S/c1-7(10)14(12,13)9-4-2-8(6-11)3-5-9/h2-5,7H,1H3/t7-/m1/s1.
What are the key properties of 4-[(1S)-1-bromoethyl]sulfonylbenzonitrile?
4-[(1S)-1-bromoethyl]sulfonylbenzonitrile has a molecular weight of 274.14 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-bromoethyl]sulfonylbenzonitrile is sourced from PubChem (CID 69495064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).