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

C13H18Br2O2S — CID 79455976

IUPAC1-[1-bromo-2-(bromomethyl)-4-methylsulfonylbutan-2-yl]-2-methylbenzene
SMILESCc1ccccc1C(CBr)(CBr)CCS(C)(=O)=O
InChIInChI=1S/C13H18Br2O2S/c1-11-5-3-4-6-12(11)13(9-14,10-15)7-8-18(2,16)17/h3-6H,7-10H2,1-2H3
InChIKeyJYGGNCCPRDSMEX-UHFFFAOYSA-N
MW398.16 g/mol
LogP3.46
Rot. Bonds6

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

1-[1-bromo-2-(bromomethyl)-4-methylsulfonylbutan-2-yl]-2-methylbenzene (PubChem CID 79455976) has the molecular formula C13H18Br2O2S and a molecular weight of 398.16 g/mol. Its IUPAC name is 1-[1-bromo-2-(bromomethyl)-4-methylsulfonylbutan-2-yl]-2-methylbenzene.

Molecular Properties

Compound Name1-[1-bromo-2-(bromomethyl)-4-methylsulfonylbutan-2-yl]-2-methylbenzene
PubChem CID79455976
Molecular FormulaC13H18Br2O2S
Molecular Weight398.16 g/mol
Exact Mass395.94
IUPAC Name1-[1-bromo-2-(bromomethyl)-4-methylsulfonylbutan-2-yl]-2-methylbenzene
SMILESCc1ccccc1C(CBr)(CBr)CCS(C)(=O)=O
InChIInChI=1S/C13H18Br2O2S/c1-11-5-3-4-6-12(11)13(9-14,10-15)7-8-18(2,16)17/h3-6H,7-10H2,1-2H3
InChIKeyJYGGNCCPRDSMEX-UHFFFAOYSA-N
XLogP3.46
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.16
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-bromo-2-(bromomethyl)-4-methylsulfonylbutan-2-yl]-2-methylbenzene?
The IUPAC name of 1-[1-bromo-2-(bromomethyl)-4-methylsulfonylbutan-2-yl]-2-methylbenzene (CID 79455976) is 1-[1-bromo-2-(bromomethyl)-4-methylsulfonylbutan-2-yl]-2-methylbenzene.
What is the SMILES notation for 1-[1-bromo-2-(bromomethyl)-4-methylsulfonylbutan-2-yl]-2-methylbenzene?
The canonical SMILES for 1-[1-bromo-2-(bromomethyl)-4-methylsulfonylbutan-2-yl]-2-methylbenzene is Cc1ccccc1C(CBr)(CBr)CCS(C)(=O)=O.
What is the InChIKey of 1-[1-bromo-2-(bromomethyl)-4-methylsulfonylbutan-2-yl]-2-methylbenzene?
The InChIKey is JYGGNCCPRDSMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Br2O2S/c1-11-5-3-4-6-12(11)13(9-14,10-15)7-8-18(2,16)17/h3-6H,7-10H2,1-2H3.
What are the key properties of 1-[1-bromo-2-(bromomethyl)-4-methylsulfonylbutan-2-yl]-2-methylbenzene?
1-[1-bromo-2-(bromomethyl)-4-methylsulfonylbutan-2-yl]-2-methylbenzene has a molecular weight of 398.16 g/mol, XLogP of 3.46, 6 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-methylsulfonylbutan-2-yl]-2-methylbenzene is sourced from PubChem (CID 79455976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).