propan-2-yl 4-bromo-1-methylthiophen-1-ium-2-carboxylate

C9H12BrO2S+ — CID 172813446

IUPACpropan-2-yl 4-bromo-1-methylthiophen-1-ium-2-carboxylate
SMILESCC(C)OC(=O)c1cc(Br)c[s+]1C
InChIInChI=1S/C9H12BrO2S/c1-6(2)12-9(11)8-4-7(10)5-13(8)3/h4-6H,1-3H3/q+1
InChIKeySMOJITWTAHSXRM-UHFFFAOYSA-N
MW264.16 g/mol
LogP3.30
Rot. Bonds2

About propan-2-yl 4-bromo-1-methylthiophen-1-ium-2-carboxylate

propan-2-yl 4-bromo-1-methylthiophen-1-ium-2-carboxylate (PubChem CID 172813446) has the molecular formula C9H12BrO2S+ and a molecular weight of 264.16 g/mol. Its IUPAC name is propan-2-yl 4-bromo-1-methylthiophen-1-ium-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-bromo-1-methylthiophen-1-ium-2-carboxylate
PubChem CID172813446
Molecular FormulaC9H12BrO2S+
Molecular Weight264.16 g/mol
Exact Mass262.97
IUPAC Namepropan-2-yl 4-bromo-1-methylthiophen-1-ium-2-carboxylate
SMILESCC(C)OC(=O)c1cc(Br)c[s+]1C
InChIInChI=1S/C9H12BrO2S/c1-6(2)12-9(11)8-4-7(10)5-13(8)3/h4-6H,1-3H3/q+1
InChIKeySMOJITWTAHSXRM-UHFFFAOYSA-N
XLogP3.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.16
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-bromo-1-methylthiophen-1-ium-2-carboxylate?
The IUPAC name of propan-2-yl 4-bromo-1-methylthiophen-1-ium-2-carboxylate (CID 172813446) is propan-2-yl 4-bromo-1-methylthiophen-1-ium-2-carboxylate.
What is the SMILES notation for propan-2-yl 4-bromo-1-methylthiophen-1-ium-2-carboxylate?
The canonical SMILES for propan-2-yl 4-bromo-1-methylthiophen-1-ium-2-carboxylate is CC(C)OC(=O)c1cc(Br)c[s+]1C.
What is the InChIKey of propan-2-yl 4-bromo-1-methylthiophen-1-ium-2-carboxylate?
The InChIKey is SMOJITWTAHSXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrO2S/c1-6(2)12-9(11)8-4-7(10)5-13(8)3/h4-6H,1-3H3/q+1.
What are the key properties of propan-2-yl 4-bromo-1-methylthiophen-1-ium-2-carboxylate?
propan-2-yl 4-bromo-1-methylthiophen-1-ium-2-carboxylate has a molecular weight of 264.16 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-bromo-1-methylthiophen-1-ium-2-carboxylate is sourced from PubChem (CID 172813446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).