1-[2-(bromomethyl)-4-propan-2-ylsulfonylbutyl]-3-methylbenzene

C15H23BrO2S — CID 106734624

IUPAC1-[2-(bromomethyl)-4-propan-2-ylsulfonylbutyl]-3-methylbenzene
SMILESCc1cccc(CC(CBr)CCS(=O)(=O)C(C)C)c1
InChIInChI=1S/C15H23BrO2S/c1-12(2)19(17,18)8-7-15(11-16)10-14-6-4-5-13(3)9-14/h4-6,9,12,15H,7-8,10-11H2,1-3H3
InChIKeyAGZUCDSAVFNZNZ-UHFFFAOYSA-N
MW347.32 g/mol
LogP3.76
Rot. Bonds7

About 1-[2-(bromomethyl)-4-propan-2-ylsulfonylbutyl]-3-methylbenzene

1-[2-(bromomethyl)-4-propan-2-ylsulfonylbutyl]-3-methylbenzene (PubChem CID 106734624) has the molecular formula C15H23BrO2S and a molecular weight of 347.32 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-4-propan-2-ylsulfonylbutyl]-3-methylbenzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)-4-propan-2-ylsulfonylbutyl]-3-methylbenzene
PubChem CID106734624
Molecular FormulaC15H23BrO2S
Molecular Weight347.32 g/mol
Exact Mass346.06
IUPAC Name1-[2-(bromomethyl)-4-propan-2-ylsulfonylbutyl]-3-methylbenzene
SMILESCc1cccc(CC(CBr)CCS(=O)(=O)C(C)C)c1
InChIInChI=1S/C15H23BrO2S/c1-12(2)19(17,18)8-7-15(11-16)10-14-6-4-5-13(3)9-14/h4-6,9,12,15H,7-8,10-11H2,1-3H3
InChIKeyAGZUCDSAVFNZNZ-UHFFFAOYSA-N
XLogP3.76
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.32
LogP ≤ 53.76
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-[(3-methylphenyl)methyl]-4-propan-2-ylsulfonylbutan-1-amine
CID 106729560
1-[2-(bromomethyl)-4-ethylsulfonylbutyl]-3-methylbenzene
CID 66042304
1-[2-(bromomethyl)-4-propan-2-ylsulfonylbutyl]-3-fluorobenzene
CID 106734626
1-[2-(bromomethyl)-3-(3-methylphenyl)propyl]-3,5-dimethylbenzene
CID 66042111
1-[2-(bromomethyl)nonyl]-3-methylbenzene
CID 66041904
N-[(3-methylphenyl)methyl]-2-propan-2-ylsulfonylethanamine
CID 106723290
1-[2-(bromomethyl)octyl]-3-methylbenzene
CID 66040903
1-[2-(bromomethyl)decyl]-3-methylbenzene
CID 66043712
1-[2-(bromomethyl)-4-ethoxybutyl]-3-methylbenzene
CID 66041509
4-ethylsulfonyl-2-[(3-methylphenyl)methyl]butan-1-ol
CID 66060565
1-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-3-methylbenzene
CID 66040904
N-ethyl-4-ethylsulfonyl-2-[(3-methylphenyl)methyl]butan-1-amine
CID 62516449

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-4-propan-2-ylsulfonylbutyl]-3-methylbenzene?
The IUPAC name of 1-[2-(bromomethyl)-4-propan-2-ylsulfonylbutyl]-3-methylbenzene (CID 106734624) is 1-[2-(bromomethyl)-4-propan-2-ylsulfonylbutyl]-3-methylbenzene.
What is the SMILES notation for 1-[2-(bromomethyl)-4-propan-2-ylsulfonylbutyl]-3-methylbenzene?
The canonical SMILES for 1-[2-(bromomethyl)-4-propan-2-ylsulfonylbutyl]-3-methylbenzene is Cc1cccc(CC(CBr)CCS(=O)(=O)C(C)C)c1.
What is the InChIKey of 1-[2-(bromomethyl)-4-propan-2-ylsulfonylbutyl]-3-methylbenzene?
The InChIKey is AGZUCDSAVFNZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrO2S/c1-12(2)19(17,18)8-7-15(11-16)10-14-6-4-5-13(3)9-14/h4-6,9,12,15H,7-8,10-11H2,1-3H3.
What are the key properties of 1-[2-(bromomethyl)-4-propan-2-ylsulfonylbutyl]-3-methylbenzene?
1-[2-(bromomethyl)-4-propan-2-ylsulfonylbutyl]-3-methylbenzene has a molecular weight of 347.32 g/mol, XLogP of 3.76, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-4-propan-2-ylsulfonylbutyl]-3-methylbenzene is sourced from PubChem (CID 106734624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).