2-(1-bromo-2-methylsulfonylpropyl)-5-tert-butylthiophene

C12H19BrO2S2 — CID 104521704

IUPAC2-(1-bromo-2-methylsulfonylpropyl)-5-tert-butylthiophene
SMILESCC(C(Br)c1ccc(C(C)(C)C)s1)S(C)(=O)=O
InChIInChI=1S/C12H19BrO2S2/c1-8(17(5,14)15)11(13)9-6-7-10(16-9)12(2,3)4/h6-8,11H,1-5H3
InChIKeyBEOPGOKLDFFSPK-UHFFFAOYSA-N
MW339.32 g/mol
LogP3.91
Rot. Bonds3

About 2-(1-bromo-2-methylsulfonylpropyl)-5-tert-butylthiophene

2-(1-bromo-2-methylsulfonylpropyl)-5-tert-butylthiophene (PubChem CID 104521704) has the molecular formula C12H19BrO2S2 and a molecular weight of 339.32 g/mol. Its IUPAC name is 2-(1-bromo-2-methylsulfonylpropyl)-5-tert-butylthiophene.

Molecular Properties

Compound Name2-(1-bromo-2-methylsulfonylpropyl)-5-tert-butylthiophene
PubChem CID104521704
Molecular FormulaC12H19BrO2S2
Molecular Weight339.32 g/mol
Exact Mass338.00
IUPAC Name2-(1-bromo-2-methylsulfonylpropyl)-5-tert-butylthiophene
SMILESCC(C(Br)c1ccc(C(C)(C)C)s1)S(C)(=O)=O
InChIInChI=1S/C12H19BrO2S2/c1-8(17(5,14)15)11(13)9-6-7-10(16-9)12(2,3)4/h6-8,11H,1-5H3
InChIKeyBEOPGOKLDFFSPK-UHFFFAOYSA-N
XLogP3.91
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-bromo-2-methylsulfonylpropyl)-5-tert-butylthiophene?
The IUPAC name of 2-(1-bromo-2-methylsulfonylpropyl)-5-tert-butylthiophene (CID 104521704) is 2-(1-bromo-2-methylsulfonylpropyl)-5-tert-butylthiophene.
What is the SMILES notation for 2-(1-bromo-2-methylsulfonylpropyl)-5-tert-butylthiophene?
The canonical SMILES for 2-(1-bromo-2-methylsulfonylpropyl)-5-tert-butylthiophene is CC(C(Br)c1ccc(C(C)(C)C)s1)S(C)(=O)=O.
What is the InChIKey of 2-(1-bromo-2-methylsulfonylpropyl)-5-tert-butylthiophene?
The InChIKey is BEOPGOKLDFFSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrO2S2/c1-8(17(5,14)15)11(13)9-6-7-10(16-9)12(2,3)4/h6-8,11H,1-5H3.
What are the key properties of 2-(1-bromo-2-methylsulfonylpropyl)-5-tert-butylthiophene?
2-(1-bromo-2-methylsulfonylpropyl)-5-tert-butylthiophene has a molecular weight of 339.32 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromo-2-methylsulfonylpropyl)-5-tert-butylthiophene is sourced from PubChem (CID 104521704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).