1-bromo-4-(2-methylpropylsulfonyl)butane

C8H17BrO2S — CID 43444502

IUPAC1-bromo-4-(2-methylpropylsulfonyl)butane
SMILESCC(C)CS(=O)(=O)CCCCBr
InChIInChI=1S/C8H17BrO2S/c1-8(2)7-12(10,11)6-4-3-5-9/h8H,3-7H2,1-2H3
InChIKeyCTODNOPUUKDBLZ-UHFFFAOYSA-N
MW257.19 g/mol
LogP2.23
Rot. Bonds6

About 1-bromo-4-(2-methylpropylsulfonyl)butane

1-bromo-4-(2-methylpropylsulfonyl)butane (PubChem CID 43444502) has the molecular formula C8H17BrO2S and a molecular weight of 257.19 g/mol. Its IUPAC name is 1-bromo-4-(2-methylpropylsulfonyl)butane.

Molecular Properties

Compound Name1-bromo-4-(2-methylpropylsulfonyl)butane
PubChem CID43444502
Molecular FormulaC8H17BrO2S
Molecular Weight257.19 g/mol
Exact Mass256.01
IUPAC Name1-bromo-4-(2-methylpropylsulfonyl)butane
SMILESCC(C)CS(=O)(=O)CCCCBr
InChIInChI=1S/C8H17BrO2S/c1-8(2)7-12(10,11)6-4-3-5-9/h8H,3-7H2,1-2H3
InChIKeyCTODNOPUUKDBLZ-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-bromo-9-(2-methylpropylsulfonyl)nonane
CID 105343521
1-chloro-5-(2-methylpropylsulfonyl)pentane
CID 43444500
3-(2-methylpropylsulfonyl)propan-1-amine
CID 43444510
1-(4-bromobutylsulfonyl)octane
CID 12518319
2-(2-methylpropylsulfonyl)ethanol
CID 22979545
1-bromo-3-methyl-2-(pentylsulfonylmethyl)butane
CID 107746997
1-bromo-4-(2-methoxyethylsulfonyl)butane
CID 43445961
1-bromo-3-methyl-2-(2-methylpropylsulfonylmethyl)butane
CID 65013076
N-[2-(2-methylpropylsulfonyl)ethyl]propan-2-amine
CID 64645030
N-[2-(2-methylpropylsulfonyl)ethyl]hexan-1-amine
CID 106512908
N-methyl-1-pentylsulfonylpropan-2-amine
CID 107758535
N-[2-(2-methylpropylsulfonyl)ethyl]-2-methylsulfonylethanamine
CID 106512902

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(2-methylpropylsulfonyl)butane?
The IUPAC name of 1-bromo-4-(2-methylpropylsulfonyl)butane (CID 43444502) is 1-bromo-4-(2-methylpropylsulfonyl)butane.
What is the SMILES notation for 1-bromo-4-(2-methylpropylsulfonyl)butane?
The canonical SMILES for 1-bromo-4-(2-methylpropylsulfonyl)butane is CC(C)CS(=O)(=O)CCCCBr.
What is the InChIKey of 1-bromo-4-(2-methylpropylsulfonyl)butane?
The InChIKey is CTODNOPUUKDBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17BrO2S/c1-8(2)7-12(10,11)6-4-3-5-9/h8H,3-7H2,1-2H3.
What are the key properties of 1-bromo-4-(2-methylpropylsulfonyl)butane?
1-bromo-4-(2-methylpropylsulfonyl)butane 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-4-(2-methylpropylsulfonyl)butane is sourced from PubChem (CID 43444502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).