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

1-[1-chloro-2-(chloromethyl)-4-propylsulfonylbutan-2-yl]-4-methylbenzene
CID 106734860
1-[1-bromo-2-(bromomethyl)heptan-2-yl]-4-methylbenzene
CID 79455568
1-[1-bromo-2-(bromomethyl)undecan-2-yl]-4-methylbenzene
CID 79445897
1-[1-bromo-2-(bromomethyl)-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-4-methylbenzene
CID 112592553
[3-(bromomethyl)-6-ethylsulfonylhexan-3-yl]benzene
CID 66050254
2-(4-chlorophenyl)-2-(2-ethylsulfonylethyl)propane-1,3-diol
CID 79450052
1-[4-tert-butylsulfonyl-1-chloro-2-(chloromethyl)butan-2-yl]-4-methylbenzene
CID 106734859
2-(4-bromophenyl)-2-(2-propylsulfonylethyl)propane-1,3-diol
CID 106734821
1-[1-bromo-2-(bromomethyl)-4-methylheptan-2-yl]-4-methylbenzene
CID 79456211
1-[1-bromo-2-(bromomethyl)-4,6-dimethylheptan-2-yl]-4-methylbenzene
CID 114201469
2-(aminomethyl)-2-(4-methylphenyl)-4-propan-2-ylsulfonylbutan-1-ol
CID 106730839
1-[1-bromo-2-(bromomethyl)-4-methylsulfonylbutan-2-yl]-2-methylbenzene
CID 79455976

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).