(1-bromo-3-ethylsulfonylpropan-2-yl)benzene

C11H15BrO2S — CID 65017155

IUPAC(1-bromo-3-ethylsulfonylpropan-2-yl)benzene
SMILESCCS(=O)(=O)CC(CBr)c1ccccc1
InChIInChI=1S/C11H15BrO2S/c1-2-15(13,14)9-11(8-12)10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3
InChIKeyBIVASFCJDUROSZ-UHFFFAOYSA-N
MW291.21 g/mol
LogP2.60
Rot. Bonds5

About (1-bromo-3-ethylsulfonylpropan-2-yl)benzene

(1-bromo-3-ethylsulfonylpropan-2-yl)benzene (PubChem CID 65017155) has the molecular formula C11H15BrO2S and a molecular weight of 291.21 g/mol. Its IUPAC name is (1-bromo-3-ethylsulfonylpropan-2-yl)benzene.

Molecular Properties

Compound Name(1-bromo-3-ethylsulfonylpropan-2-yl)benzene
PubChem CID65017155
Molecular FormulaC11H15BrO2S
Molecular Weight291.21 g/mol
Exact Mass290.00
IUPAC Name(1-bromo-3-ethylsulfonylpropan-2-yl)benzene
SMILESCCS(=O)(=O)CC(CBr)c1ccccc1
InChIInChI=1S/C11H15BrO2S/c1-2-15(13,14)9-11(8-12)10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3
InChIKeyBIVASFCJDUROSZ-UHFFFAOYSA-N
XLogP2.60
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.21
LogP ≤ 52.60
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-bromo-3-tert-butylsulfonylpropan-2-yl)benzene
CID 65017209
1-bromododecan-2-ylbenzene
CID 66043461
(1-bromo-4-propan-2-ylsulfonylbutan-2-yl)benzene
CID 106734611
1-(3-bromo-2-phenylpropyl)-4-ethylpiperazine-2,5-dione
CID 79936907
azane;pentan-3-ylbenzene
CID 19774895
(2-methylsulfonyl-1-phenylethyl)benzene
CID 23546848
(2-butylsulfonyl-1-phenylethyl)benzene
CID 58218103
2-phenylpropane-1-sulfonic acid
CID 18989058
(2S)-2-phenylpropane-1-sulfonyl chloride
CID 98112212
(2R)-2-(1-ethylsulfonylpropan-2-ylamino)-2-phenylethanol
CID 113350842
N-(3-bromo-2-phenylpropyl)-3-methyl-N-(3-methylbutyl)butan-1-amine
CID 107870804
2-(2-phenylpropylsulfonyl)acetic acid
CID 141376765

Frequently Asked Questions

What is the IUPAC name of (1-bromo-3-ethylsulfonylpropan-2-yl)benzene?
The IUPAC name of (1-bromo-3-ethylsulfonylpropan-2-yl)benzene (CID 65017155) is (1-bromo-3-ethylsulfonylpropan-2-yl)benzene.
What is the SMILES notation for (1-bromo-3-ethylsulfonylpropan-2-yl)benzene?
The canonical SMILES for (1-bromo-3-ethylsulfonylpropan-2-yl)benzene is CCS(=O)(=O)CC(CBr)c1ccccc1.
What is the InChIKey of (1-bromo-3-ethylsulfonylpropan-2-yl)benzene?
The InChIKey is BIVASFCJDUROSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrO2S/c1-2-15(13,14)9-11(8-12)10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3.
What are the key properties of (1-bromo-3-ethylsulfonylpropan-2-yl)benzene?
(1-bromo-3-ethylsulfonylpropan-2-yl)benzene has a molecular weight of 291.21 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-bromo-3-ethylsulfonylpropan-2-yl)benzene is sourced from PubChem (CID 65017155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).