1-[1-bromo-2-(bromomethyl)-4-ethylsulfonylbutan-2-yl]-4-methylbenzene

C14H20Br2O2S — CID 79455970

IUPAC1-[1-bromo-2-(bromomethyl)-4-ethylsulfonylbutan-2-yl]-4-methylbenzene
SMILESCCS(=O)(=O)CCC(CBr)(CBr)c1ccc(C)cc1
InChIInChI=1S/C14H20Br2O2S/c1-3-19(17,18)9-8-14(10-15,11-16)13-6-4-12(2)5-7-13/h4-7H,3,8-11H2,1-2H3
InChIKeySRFQLURHTBOYNJ-UHFFFAOYSA-N
MW412.19 g/mol
LogP3.85
Rot. Bonds7

About 1-[1-bromo-2-(bromomethyl)-4-ethylsulfonylbutan-2-yl]-4-methylbenzene

1-[1-bromo-2-(bromomethyl)-4-ethylsulfonylbutan-2-yl]-4-methylbenzene (PubChem CID 79455970) has the molecular formula C14H20Br2O2S and a molecular weight of 412.19 g/mol. Its IUPAC name is 1-[1-bromo-2-(bromomethyl)-4-ethylsulfonylbutan-2-yl]-4-methylbenzene.

Molecular Properties

Compound Name1-[1-bromo-2-(bromomethyl)-4-ethylsulfonylbutan-2-yl]-4-methylbenzene
PubChem CID79455970
Molecular FormulaC14H20Br2O2S
Molecular Weight412.19 g/mol
Exact Mass409.96
IUPAC Name1-[1-bromo-2-(bromomethyl)-4-ethylsulfonylbutan-2-yl]-4-methylbenzene
SMILESCCS(=O)(=O)CCC(CBr)(CBr)c1ccc(C)cc1
InChIInChI=1S/C14H20Br2O2S/c1-3-19(17,18)9-8-14(10-15,11-16)13-6-4-12(2)5-7-13/h4-7H,3,8-11H2,1-2H3
InChIKeySRFQLURHTBOYNJ-UHFFFAOYSA-N
XLogP3.85
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.19
LogP ≤ 53.85
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

2-(4-ethylphenyl)-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide
CID 9861140
2,3-Dibromopropylsulfonylmethylbenzene
CID 313699
Benzene,[bromo[(phenylmethyl)sulfonyl]methyl]-
CID 269289
1-[Bromo(methylsulfonyl)methyl]-3-fluorobenzene
CID 134992945
Methyl 2-bromo-2-phenylethyl sulfone
CID 21436432
[Bromo-[bromo(phenyl)methyl]sulfonylmethyl]benzene
CID 86178978
1-Tert-butyl-4-[(4-tert-butylphenyl)methylsulfonylmethyl]benzene
CID 141313651
1-Methyl-4-(3-((methyl-d3)sulfonyl)prop-1-en-2-yl)benzene
CID 172226226
1-Bromo-1,2,4,5-tetrahydro-3-benzothiepine 3,3-dioxide
CID 220252
1-[2-Bromo-2-(3,3,3-trifluoropropylsulfonyl)but-3-enyl]-4-(1,1,2,2,2-pentafluoroethyl)benzene
CID 59438866
1-Tert-butyl-4-(3,3,3-trifluoropropylsulfonylmethyl)benzene
CID 118633944
1-(Bromomethyl)-2-fluoro-4-(2-methylsulfonylpropan-2-yl)benzene
CID 131983760

Frequently Asked Questions

What is the IUPAC name of 1-[1-bromo-2-(bromomethyl)-4-ethylsulfonylbutan-2-yl]-4-methylbenzene?
The IUPAC name of 1-[1-bromo-2-(bromomethyl)-4-ethylsulfonylbutan-2-yl]-4-methylbenzene (CID 79455970) is 1-[1-bromo-2-(bromomethyl)-4-ethylsulfonylbutan-2-yl]-4-methylbenzene.
What is the SMILES notation for 1-[1-bromo-2-(bromomethyl)-4-ethylsulfonylbutan-2-yl]-4-methylbenzene?
The canonical SMILES for 1-[1-bromo-2-(bromomethyl)-4-ethylsulfonylbutan-2-yl]-4-methylbenzene is CCS(=O)(=O)CCC(CBr)(CBr)c1ccc(C)cc1.
What is the InChIKey of 1-[1-bromo-2-(bromomethyl)-4-ethylsulfonylbutan-2-yl]-4-methylbenzene?
The InChIKey is SRFQLURHTBOYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Br2O2S/c1-3-19(17,18)9-8-14(10-15,11-16)13-6-4-12(2)5-7-13/h4-7H,3,8-11H2,1-2H3.
What are the key properties of 1-[1-bromo-2-(bromomethyl)-4-ethylsulfonylbutan-2-yl]-4-methylbenzene?
1-[1-bromo-2-(bromomethyl)-4-ethylsulfonylbutan-2-yl]-4-methylbenzene has a molecular weight of 412.19 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-bromo-2-(bromomethyl)-4-ethylsulfonylbutan-2-yl]-4-methylbenzene is sourced from PubChem (CID 79455970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).