1-(2-bromo-2-cyclopropylethyl)-2-ethylsulfonylbenzene

C13H17BrO2S — CID 55190865

IUPAC1-(2-bromo-2-cyclopropylethyl)-2-ethylsulfonylbenzene
SMILESCCS(=O)(=O)c1ccccc1CC(Br)C1CC1
InChIInChI=1S/C13H17BrO2S/c1-2-17(15,16)13-6-4-3-5-11(13)9-12(14)10-7-8-10/h3-6,10,12H,2,7-9H2,1H3
InChIKeyLFZNPQFKDQMTEE-UHFFFAOYSA-N
MW317.25 g/mol
LogP3.20
Rot. Bonds5

About 1-(2-bromo-2-cyclopropylethyl)-2-ethylsulfonylbenzene

1-(2-bromo-2-cyclopropylethyl)-2-ethylsulfonylbenzene (PubChem CID 55190865) has the molecular formula C13H17BrO2S and a molecular weight of 317.25 g/mol. Its IUPAC name is 1-(2-bromo-2-cyclopropylethyl)-2-ethylsulfonylbenzene.

Molecular Properties

Compound Name1-(2-bromo-2-cyclopropylethyl)-2-ethylsulfonylbenzene
PubChem CID55190865
Molecular FormulaC13H17BrO2S
Molecular Weight317.25 g/mol
Exact Mass316.01
IUPAC Name1-(2-bromo-2-cyclopropylethyl)-2-ethylsulfonylbenzene
SMILESCCS(=O)(=O)c1ccccc1CC(Br)C1CC1
InChIInChI=1S/C13H17BrO2S/c1-2-17(15,16)13-6-4-3-5-11(13)9-12(14)10-7-8-10/h3-6,10,12H,2,7-9H2,1H3
InChIKeyLFZNPQFKDQMTEE-UHFFFAOYSA-N
XLogP3.20
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.25
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-bromo-2-cyclopropylethyl)-2-(trifluoromethylsulfonyl)benzene
CID 63353845
1-(2-ethylsulfonylphenyl)-N-methylpropan-2-amine
CID 63199723
N-ethyl-1-(2-ethylsulfonylphenyl)propan-2-amine
CID 63200608
2-[2-cyclopropyl-2-(propylamino)ethyl]benzenesulfonamide
CID 63355092
2-(2-amino-2-cyclopropylethyl)-N,N-dimethylbenzenesulfonamide
CID 55201286
2-(2-amino-2-cyclopropylethyl)-N-propylbenzenesulfonamide
CID 63352995
1-(2-bromo-2-cyclohexylethyl)-2-fluorobenzene
CID 63544199
2-(2-bromobutyl)benzenesulfonamide
CID 63203633
N-[1-cyclopropyl-2-[2-(difluoromethylsulfonyl)phenyl]ethyl]propan-1-amine
CID 63355414
1-ethyl-2-[(2-ethylphenyl)sulfonylmethylsulfonyl]benzene
CID 87641988
2-(2-bromo-3,3-dimethylbutyl)-N-cyclopropylbenzenesulfonamide
CID 63203328
2-bromo-N-(2-ethylsulfonylphenyl)butanamide
CID 62856138

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-2-cyclopropylethyl)-2-ethylsulfonylbenzene?
The IUPAC name of 1-(2-bromo-2-cyclopropylethyl)-2-ethylsulfonylbenzene (CID 55190865) is 1-(2-bromo-2-cyclopropylethyl)-2-ethylsulfonylbenzene.
What is the SMILES notation for 1-(2-bromo-2-cyclopropylethyl)-2-ethylsulfonylbenzene?
The canonical SMILES for 1-(2-bromo-2-cyclopropylethyl)-2-ethylsulfonylbenzene is CCS(=O)(=O)c1ccccc1CC(Br)C1CC1.
What is the InChIKey of 1-(2-bromo-2-cyclopropylethyl)-2-ethylsulfonylbenzene?
The InChIKey is LFZNPQFKDQMTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO2S/c1-2-17(15,16)13-6-4-3-5-11(13)9-12(14)10-7-8-10/h3-6,10,12H,2,7-9H2,1H3.
What are the key properties of 1-(2-bromo-2-cyclopropylethyl)-2-ethylsulfonylbenzene?
1-(2-bromo-2-cyclopropylethyl)-2-ethylsulfonylbenzene has a molecular weight of 317.25 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-2-cyclopropylethyl)-2-ethylsulfonylbenzene is sourced from PubChem (CID 55190865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).