1-bromo-4-tert-butylsulfinylbutane

C8H17BrOS — CID 134995337

IUPAC1-bromo-4-tert-butylsulfinylbutane
SMILESCC(C)(C)S(=O)CCCCBr
InChIInChI=1S/C8H17BrOS/c1-8(2,3)11(10)7-5-4-6-9/h4-7H2,1-3H3
InChIKeyINLUMJBEEBNPOT-UHFFFAOYSA-N
MW241.19 g/mol
LogP2.71
Rot. Bonds4

About 1-bromo-4-tert-butylsulfinylbutane

1-bromo-4-tert-butylsulfinylbutane (PubChem CID 134995337) has the molecular formula C8H17BrOS and a molecular weight of 241.19 g/mol. Its IUPAC name is 1-bromo-4-tert-butylsulfinylbutane.

Molecular Properties

Compound Name1-bromo-4-tert-butylsulfinylbutane
PubChem CID134995337
Molecular FormulaC8H17BrOS
Molecular Weight241.19 g/mol
Exact Mass240.02
IUPAC Name1-bromo-4-tert-butylsulfinylbutane
SMILESCC(C)(C)S(=O)CCCCBr
InChIInChI=1S/C8H17BrOS/c1-8(2,3)11(10)7-5-4-6-9/h4-7H2,1-3H3
InChIKeyINLUMJBEEBNPOT-UHFFFAOYSA-N
XLogP2.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.19
LogP ≤ 52.71
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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Related Compounds

1-Bromo-4-(tert-butylsulfanyl)butane
CID 43445845
1-Bromo-3-methylsulfinylpropane
CID 129923552
1-Bromo-3-ethylsulfinylpropane
CID 129923554
1-Bromo-3-propan-2-ylsulfinylpropane
CID 129986430
1-Bromo-3-propylsulfinylpropane
CID 129986431
1-Bromo-4-methanesulfinylbutane
CID 131147279
1-Bromo-4-propan-2-ylsulfinylbutane
CID 134927699
1-Bromo-5-ethylsulfinylpentane
CID 134927700
1-Bromo-5-tert-butylsulfinylpentane
CID 134928013
1-Bromo-6-ethylsulfinylhexane
CID 134928128
1-Bromo-4-ethylsulfinylbutane
CID 134928730
1-Bromo-6-propylsulfinylhexane
CID 134994328

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-tert-butylsulfinylbutane?
The IUPAC name of 1-bromo-4-tert-butylsulfinylbutane (CID 134995337) is 1-bromo-4-tert-butylsulfinylbutane.
What is the SMILES notation for 1-bromo-4-tert-butylsulfinylbutane?
The canonical SMILES for 1-bromo-4-tert-butylsulfinylbutane is CC(C)(C)S(=O)CCCCBr.
What is the InChIKey of 1-bromo-4-tert-butylsulfinylbutane?
The InChIKey is INLUMJBEEBNPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17BrOS/c1-8(2,3)11(10)7-5-4-6-9/h4-7H2,1-3H3.
What are the key properties of 1-bromo-4-tert-butylsulfinylbutane?
1-bromo-4-tert-butylsulfinylbutane has a molecular weight of 241.19 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-tert-butylsulfinylbutane is sourced from PubChem (CID 134995337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).