1-bromo-2-methyl-4-propylsulfonylbutane

C8H17BrO2S — CID 106734589

IUPAC1-bromo-2-methyl-4-propylsulfonylbutane
SMILESCCCS(=O)(=O)CCC(C)CBr
InChIInChI=1S/C8H17BrO2S/c1-3-5-12(10,11)6-4-8(2)7-9/h8H,3-7H2,1-2H3
InChIKeyDQBGBFVBPKICOW-UHFFFAOYSA-N
MW257.19 g/mol
LogP2.23
Rot. Bonds6

About 1-bromo-2-methyl-4-propylsulfonylbutane

1-bromo-2-methyl-4-propylsulfonylbutane (PubChem CID 106734589) has the molecular formula C8H17BrO2S and a molecular weight of 257.19 g/mol. Its IUPAC name is 1-bromo-2-methyl-4-propylsulfonylbutane.

Molecular Properties

Compound Name1-bromo-2-methyl-4-propylsulfonylbutane
PubChem CID106734589
Molecular FormulaC8H17BrO2S
Molecular Weight257.19 g/mol
Exact Mass256.01
IUPAC Name1-bromo-2-methyl-4-propylsulfonylbutane
SMILESCCCS(=O)(=O)CCC(C)CBr
InChIInChI=1S/C8H17BrO2S/c1-3-5-12(10,11)6-4-8(2)7-9/h8H,3-7H2,1-2H3
InChIKeyDQBGBFVBPKICOW-UHFFFAOYSA-N
XLogP2.23
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.19
LogP ≤ 52.23
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-bromo-2-methyl-3-propylsulfonylpropane
CID 64995868
N,2-dimethyl-4-propylsulfonylbutan-1-amine
CID 106729620
4-methyl-6-propylsulfonylhexan-2-one
CID 106732166
N,4-dimethyl-6-propylsulfonylhexan-2-amine
CID 106732347
1-propylsulfonylpropane
CID 11709
1-ethylsulfonyl-3-methylhexane
CID 150377536
4-chloro-3-methyl-1-propylsulfonylpentane
CID 106729085
4-bromo-5-methyl-1-propylsulfonylhexane
CID 106729131
3,3-dimethyl-2-(2-propylsulfonylethyl)butan-1-ol
CID 106734425
4-ethylsulfonyl-2-methylbutan-1-ol
CID 66058110
2-propylsulfonylethanamine;hydrochloride
CID 87608994
2-ethyl-4-propylsulfonylbutan-1-amine
CID 106729541

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-methyl-4-propylsulfonylbutane?
The IUPAC name of 1-bromo-2-methyl-4-propylsulfonylbutane (CID 106734589) is 1-bromo-2-methyl-4-propylsulfonylbutane.
What is the SMILES notation for 1-bromo-2-methyl-4-propylsulfonylbutane?
The canonical SMILES for 1-bromo-2-methyl-4-propylsulfonylbutane is CCCS(=O)(=O)CCC(C)CBr.
What is the InChIKey of 1-bromo-2-methyl-4-propylsulfonylbutane?
The InChIKey is DQBGBFVBPKICOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17BrO2S/c1-3-5-12(10,11)6-4-8(2)7-9/h8H,3-7H2,1-2H3.
What are the key properties of 1-bromo-2-methyl-4-propylsulfonylbutane?
1-bromo-2-methyl-4-propylsulfonylbutane has a molecular weight of 257.19 g/mol, XLogP of 2.23, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-methyl-4-propylsulfonylbutane is sourced from PubChem (CID 106734589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).