1-bromo-4-methylsulfinylbutane

C5H11BrOS — CID 131147279

IUPAC1-bromo-4-methylsulfinylbutane
SMILESCS(=O)CCCCBr
InChIInChI=1S/C5H11BrOS/c1-8(7)5-3-2-4-6/h2-5H2,1H3
InChIKeyCNLFAIKRXWFPEM-UHFFFAOYSA-N
MW199.11 g/mol
LogP1.54
Rot. Bonds4

About 1-bromo-4-methylsulfinylbutane

1-bromo-4-methylsulfinylbutane (PubChem CID 131147279) has the molecular formula C5H11BrOS and a molecular weight of 199.11 g/mol. Its IUPAC name is 1-bromo-4-methylsulfinylbutane.

Molecular Properties

Compound Name1-bromo-4-methylsulfinylbutane
PubChem CID131147279
Molecular FormulaC5H11BrOS
Molecular Weight199.11 g/mol
Exact Mass197.97
IUPAC Name1-bromo-4-methylsulfinylbutane
SMILESCS(=O)CCCCBr
InChIInChI=1S/C5H11BrOS/c1-8(7)5-3-2-4-6/h2-5H2,1H3
InChIKeyCNLFAIKRXWFPEM-UHFFFAOYSA-N
XLogP1.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.11
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-methylsulfinylbutane?
The IUPAC name of 1-bromo-4-methylsulfinylbutane (CID 131147279) is 1-bromo-4-methylsulfinylbutane.
What is the SMILES notation for 1-bromo-4-methylsulfinylbutane?
The canonical SMILES for 1-bromo-4-methylsulfinylbutane is CS(=O)CCCCBr.
What is the InChIKey of 1-bromo-4-methylsulfinylbutane?
The InChIKey is CNLFAIKRXWFPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11BrOS/c1-8(7)5-3-2-4-6/h2-5H2,1H3.
What are the key properties of 1-bromo-4-methylsulfinylbutane?
1-bromo-4-methylsulfinylbutane has a molecular weight of 199.11 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-methylsulfinylbutane is sourced from PubChem (CID 131147279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).