1-(1-bromo-4-tert-butylsulfonylbutan-2-yl)-3-methylbenzene

C15H23BrO2S — CID 106734651

IUPAC1-(1-bromo-4-tert-butylsulfonylbutan-2-yl)-3-methylbenzene
SMILESCc1cccc(C(CBr)CCS(=O)(=O)C(C)(C)C)c1
InChIInChI=1S/C15H23BrO2S/c1-12-6-5-7-13(10-12)14(11-16)8-9-19(17,18)15(2,3)4/h5-7,10,14H,8-9,11H2,1-4H3
InChIKeyALVFDHOOASWWFN-UHFFFAOYSA-N
MW347.32 g/mol
LogP4.08
Rot. Bonds5

About 1-(1-bromo-4-tert-butylsulfonylbutan-2-yl)-3-methylbenzene

1-(1-bromo-4-tert-butylsulfonylbutan-2-yl)-3-methylbenzene (PubChem CID 106734651) has the molecular formula C15H23BrO2S and a molecular weight of 347.32 g/mol. Its IUPAC name is 1-(1-bromo-4-tert-butylsulfonylbutan-2-yl)-3-methylbenzene.

Molecular Properties

Compound Name1-(1-bromo-4-tert-butylsulfonylbutan-2-yl)-3-methylbenzene
PubChem CID106734651
Molecular FormulaC15H23BrO2S
Molecular Weight347.32 g/mol
Exact Mass346.06
IUPAC Name1-(1-bromo-4-tert-butylsulfonylbutan-2-yl)-3-methylbenzene
SMILESCc1cccc(C(CBr)CCS(=O)(=O)C(C)(C)C)c1
InChIInChI=1S/C15H23BrO2S/c1-12-6-5-7-13(10-12)14(11-16)8-9-19(17,18)15(2,3)4/h5-7,10,14H,8-9,11H2,1-4H3
InChIKeyALVFDHOOASWWFN-UHFFFAOYSA-N
XLogP4.08
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.32
LogP ≤ 54.08
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-bromo-4-tert-butylsulfonylbutan-2-yl)-3-fluorobenzene
CID 106734667
1-(1-bromo-4-ethoxybutan-2-yl)-3-methylbenzene
CID 79424332
(1-bromo-3-tert-butylsulfonylpropan-2-yl)benzene
CID 65017209
1-[3-bromo-2-(3-methylphenyl)propyl]-4-propan-2-ylbenzene
CID 79423568
1-bromo-4-[4-bromo-3-(3-methylphenyl)butoxy]benzene
CID 79424337
1-[1-bromo-5-(2-methoxyethoxy)pentan-2-yl]-3-methylbenzene
CID 103415429
4-ethylsulfonyl-2-(3-methylphenyl)-N-propylbutan-1-amine
CID 79417569
2,2-dibromo-2-ethylsulfonyl-1-(3-methylphenyl)ethanol
CID 102550411
(1-bromo-4-propan-2-ylsulfonylbutan-2-yl)benzene
CID 106734611
4-[4-bromo-3-(3-methylphenyl)butyl]-1-methylpyrazole
CID 103018542
1,5-dibromo-2,4-bis(3-methylphenyl)pentan-3-one
CID 151406599
1-(1-bromo-3-methylbutan-2-yl)-3-methylbenzene
CID 79019345

Frequently Asked Questions

What is the IUPAC name of 1-(1-bromo-4-tert-butylsulfonylbutan-2-yl)-3-methylbenzene?
The IUPAC name of 1-(1-bromo-4-tert-butylsulfonylbutan-2-yl)-3-methylbenzene (CID 106734651) is 1-(1-bromo-4-tert-butylsulfonylbutan-2-yl)-3-methylbenzene.
What is the SMILES notation for 1-(1-bromo-4-tert-butylsulfonylbutan-2-yl)-3-methylbenzene?
The canonical SMILES for 1-(1-bromo-4-tert-butylsulfonylbutan-2-yl)-3-methylbenzene is Cc1cccc(C(CBr)CCS(=O)(=O)C(C)(C)C)c1.
What is the InChIKey of 1-(1-bromo-4-tert-butylsulfonylbutan-2-yl)-3-methylbenzene?
The InChIKey is ALVFDHOOASWWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrO2S/c1-12-6-5-7-13(10-12)14(11-16)8-9-19(17,18)15(2,3)4/h5-7,10,14H,8-9,11H2,1-4H3.
What are the key properties of 1-(1-bromo-4-tert-butylsulfonylbutan-2-yl)-3-methylbenzene?
1-(1-bromo-4-tert-butylsulfonylbutan-2-yl)-3-methylbenzene has a molecular weight of 347.32 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bromo-4-tert-butylsulfonylbutan-2-yl)-3-methylbenzene is sourced from PubChem (CID 106734651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).