1-[2-(bromomethyl)-4-ethylsulfonylbutyl]-3-methylbenzene

C14H21BrO2S — CID 66042304

IUPAC1-[2-(bromomethyl)-4-ethylsulfonylbutyl]-3-methylbenzene
SMILESCCS(=O)(=O)CCC(CBr)Cc1cccc(C)c1
InChIInChI=1S/C14H21BrO2S/c1-3-18(16,17)8-7-14(11-15)10-13-6-4-5-12(2)9-13/h4-6,9,14H,3,7-8,10-11H2,1-2H3
InChIKeyFWBJVSBRLDFFPY-UHFFFAOYSA-N
MW333.29 g/mol
LogP3.37
Rot. Bonds7

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

1-[2-(bromomethyl)-4-ethylsulfonylbutyl]-3-methylbenzene (PubChem CID 66042304) has the molecular formula C14H21BrO2S and a molecular weight of 333.29 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-4-ethylsulfonylbutyl]-3-methylbenzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)-4-ethylsulfonylbutyl]-3-methylbenzene
PubChem CID66042304
Molecular FormulaC14H21BrO2S
Molecular Weight333.29 g/mol
Exact Mass332.04
IUPAC Name1-[2-(bromomethyl)-4-ethylsulfonylbutyl]-3-methylbenzene
SMILESCCS(=O)(=O)CCC(CBr)Cc1cccc(C)c1
InChIInChI=1S/C14H21BrO2S/c1-3-18(16,17)8-7-14(11-15)10-13-6-4-5-12(2)9-13/h4-6,9,14H,3,7-8,10-11H2,1-2H3
InChIKeyFWBJVSBRLDFFPY-UHFFFAOYSA-N
XLogP3.37
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.29
LogP ≤ 53.37
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-[2-(bromomethyl)-4-propan-2-ylsulfonylbutyl]-3-methylbenzene
CID 106734624
4-ethylsulfonyl-2-[(3-methylphenyl)methyl]butan-1-ol
CID 66060565
N-ethyl-4-ethylsulfonyl-2-[(3-methylphenyl)methyl]butan-1-amine
CID 62516449
1-[2-(bromomethyl)nonyl]-3-methylbenzene
CID 66041904
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
1-[2-(bromomethyl)-3-(3-methylphenyl)propyl]-3,5-dimethylbenzene
CID 66042111
1-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-3-methylbenzene
CID 66040904
2-[(3-methylphenyl)methyl]-4-propan-2-ylsulfonylbutan-1-amine
CID 106729560
1-[2-(bromomethyl)-4-propan-2-ylsulfonylbutyl]-3-fluorobenzene
CID 106734626
2-[(3-chlorophenyl)methyl]-4-ethylsulfonylbutan-1-amine
CID 62531212

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-4-ethylsulfonylbutyl]-3-methylbenzene?
The IUPAC name of 1-[2-(bromomethyl)-4-ethylsulfonylbutyl]-3-methylbenzene (CID 66042304) is 1-[2-(bromomethyl)-4-ethylsulfonylbutyl]-3-methylbenzene.
What is the SMILES notation for 1-[2-(bromomethyl)-4-ethylsulfonylbutyl]-3-methylbenzene?
The canonical SMILES for 1-[2-(bromomethyl)-4-ethylsulfonylbutyl]-3-methylbenzene is CCS(=O)(=O)CCC(CBr)Cc1cccc(C)c1.
What is the InChIKey of 1-[2-(bromomethyl)-4-ethylsulfonylbutyl]-3-methylbenzene?
The InChIKey is FWBJVSBRLDFFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrO2S/c1-3-18(16,17)8-7-14(11-15)10-13-6-4-5-12(2)9-13/h4-6,9,14H,3,7-8,10-11H2,1-2H3.
What are the key properties of 1-[2-(bromomethyl)-4-ethylsulfonylbutyl]-3-methylbenzene?
1-[2-(bromomethyl)-4-ethylsulfonylbutyl]-3-methylbenzene has a molecular weight of 333.29 g/mol, XLogP of 3.37, 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-ethylsulfonylbutyl]-3-methylbenzene is sourced from PubChem (CID 66042304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).