1-(4-bromobutan-2-yl)-4-propylsulfonylbenzene

C13H19BrO2S — CID 83927277

IUPAC1-(4-bromobutan-2-yl)-4-propylsulfonylbenzene
SMILESCCCS(=O)(=O)c1ccc(C(C)CCBr)cc1
InChIInChI=1S/C13H19BrO2S/c1-3-10-17(15,16)13-6-4-12(5-7-13)11(2)8-9-14/h4-7,11H,3,8-10H2,1-2H3
InChIKeyYAHLUNKEQLDTCA-UHFFFAOYSA-N
MW319.26 g/mol
LogP3.76
Rot. Bonds6

About 1-(4-bromobutan-2-yl)-4-propylsulfonylbenzene

1-(4-bromobutan-2-yl)-4-propylsulfonylbenzene (PubChem CID 83927277) has the molecular formula C13H19BrO2S and a molecular weight of 319.26 g/mol. Its IUPAC name is 1-(4-bromobutan-2-yl)-4-propylsulfonylbenzene.

Molecular Properties

Compound Name1-(4-bromobutan-2-yl)-4-propylsulfonylbenzene
PubChem CID83927277
Molecular FormulaC13H19BrO2S
Molecular Weight319.26 g/mol
Exact Mass318.03
IUPAC Name1-(4-bromobutan-2-yl)-4-propylsulfonylbenzene
SMILESCCCS(=O)(=O)c1ccc(C(C)CCBr)cc1
InChIInChI=1S/C13H19BrO2S/c1-3-10-17(15,16)13-6-4-12(5-7-13)11(2)8-9-14/h4-7,11H,3,8-10H2,1-2H3
InChIKeyYAHLUNKEQLDTCA-UHFFFAOYSA-N
XLogP3.76
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.26
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

3-bromo-2-(4-propylsulfonylphenyl)propanenitrile
CID 63215778
1-(2-bromo-4-methylpentan-3-yl)-4-propylsulfonylbenzene
CID 63205484
1-(4-propylsulfonylphenyl)butan-1-amine
CID 82550637
1-(2-chloropentan-3-yl)-4-propylsulfonylbenzene
CID 63205338
4-pentan-2-ylbenzenesulfonamide
CID 134449965
N-ethyl-2-(4-propylsulfonylphenyl)pentan-3-amine
CID 63561716
4-propylsulfonylbenzenesulfonic acid
CID 163962227
N,N-diethylethanamine;1-methyl-4-propylsulfonylbenzene
CID 90732645
2-(N-propan-2-yl-4-propylsulfonylanilino)ethanol
CID 61147145
N-(6-methylheptan-2-yl)-4-propylsulfonylaniline
CID 63540868
3-(4-propylsulfonylphenyl)sulfanylbutan-1-ol
CID 66138300
(4-propylsulfonylphenyl)methanamine
CID 57438061

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromobutan-2-yl)-4-propylsulfonylbenzene?
The IUPAC name of 1-(4-bromobutan-2-yl)-4-propylsulfonylbenzene (CID 83927277) is 1-(4-bromobutan-2-yl)-4-propylsulfonylbenzene.
What is the SMILES notation for 1-(4-bromobutan-2-yl)-4-propylsulfonylbenzene?
The canonical SMILES for 1-(4-bromobutan-2-yl)-4-propylsulfonylbenzene is CCCS(=O)(=O)c1ccc(C(C)CCBr)cc1.
What is the InChIKey of 1-(4-bromobutan-2-yl)-4-propylsulfonylbenzene?
The InChIKey is YAHLUNKEQLDTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrO2S/c1-3-10-17(15,16)13-6-4-12(5-7-13)11(2)8-9-14/h4-7,11H,3,8-10H2,1-2H3.
What are the key properties of 1-(4-bromobutan-2-yl)-4-propylsulfonylbenzene?
1-(4-bromobutan-2-yl)-4-propylsulfonylbenzene has a molecular weight of 319.26 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromobutan-2-yl)-4-propylsulfonylbenzene is sourced from PubChem (CID 83927277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).