4-bromo-5-methyl-1-propylsulfonylhexane

C10H21BrO2S — CID 106729131

IUPAC4-bromo-5-methyl-1-propylsulfonylhexane
SMILESCCCS(=O)(=O)CCCC(Br)C(C)C
InChIInChI=1S/C10H21BrO2S/c1-4-7-14(12,13)8-5-6-10(11)9(2)3/h9-10H,4-8H2,1-3H3
InChIKeyWNAJIJOBFUWYTM-UHFFFAOYSA-N
MW285.25 g/mol
LogP3.01
Rot. Bonds7

About 4-bromo-5-methyl-1-propylsulfonylhexane

4-bromo-5-methyl-1-propylsulfonylhexane (PubChem CID 106729131) has the molecular formula C10H21BrO2S and a molecular weight of 285.25 g/mol. Its IUPAC name is 4-bromo-5-methyl-1-propylsulfonylhexane.

Molecular Properties

Compound Name4-bromo-5-methyl-1-propylsulfonylhexane
PubChem CID106729131
Molecular FormulaC10H21BrO2S
Molecular Weight285.25 g/mol
Exact Mass284.04
IUPAC Name4-bromo-5-methyl-1-propylsulfonylhexane
SMILESCCCS(=O)(=O)CCCC(Br)C(C)C
InChIInChI=1S/C10H21BrO2S/c1-4-7-14(12,13)8-5-6-10(11)9(2)3/h9-10H,4-8H2,1-3H3
InChIKeyWNAJIJOBFUWYTM-UHFFFAOYSA-N
XLogP3.01
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.25
LogP ≤ 53.01
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

6-bromo-1-ethylsulfonyl-7-methyloctane
CID 65097259
5-bromo-1-propylsulfonylheptane
CID 106732536
(1-bromo-4-propylsulfonylbutyl)cyclopentane
CID 106729203
1-propylsulfonylpropane
CID 11709
3-bromo-2-methyldodecane
CID 63470480
3-bromo-2-methyldecane
CID 63470479
1-bromo-2-methyl-4-propylsulfonylbutane
CID 106734589
2-methyl-N-propyl-7-propylsulfonylheptan-3-amine
CID 106732296
1-cyclopropyl-4-propylsulfonylbutan-1-ol
CID 106729033
7-propylsulfonylheptan-3-ol
CID 106732439
8-propylsulfonyloctan-4-amine
CID 106732204
2,3-dimethyl-1-propylsulfonylbutane
CID 172857975

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-methyl-1-propylsulfonylhexane?
The IUPAC name of 4-bromo-5-methyl-1-propylsulfonylhexane (CID 106729131) is 4-bromo-5-methyl-1-propylsulfonylhexane.
What is the SMILES notation for 4-bromo-5-methyl-1-propylsulfonylhexane?
The canonical SMILES for 4-bromo-5-methyl-1-propylsulfonylhexane is CCCS(=O)(=O)CCCC(Br)C(C)C.
What is the InChIKey of 4-bromo-5-methyl-1-propylsulfonylhexane?
The InChIKey is WNAJIJOBFUWYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21BrO2S/c1-4-7-14(12,13)8-5-6-10(11)9(2)3/h9-10H,4-8H2,1-3H3.
What are the key properties of 4-bromo-5-methyl-1-propylsulfonylhexane?
4-bromo-5-methyl-1-propylsulfonylhexane has a molecular weight of 285.25 g/mol, XLogP of 3.01, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-methyl-1-propylsulfonylhexane is sourced from PubChem (CID 106729131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).