3-bromo-2-methyl-2,3-dihydrothiophene 1,1-dioxide

C5H7BrO2S — CID 18801459

IUPAC3-bromo-2-methyl-2,3-dihydrothiophene 1,1-dioxide
SMILESCC1C(Br)C=CS1(=O)=O
InChIInChI=1S/C5H7BrO2S/c1-4-5(6)2-3-9(4,7)8/h2-5H,1H3
InChIKeyYQFCYPJLLJAPJV-UHFFFAOYSA-N
MW211.08 g/mol
LogP1.08
Rot. Bonds

About 3-bromo-2-methyl-2,3-dihydrothiophene 1,1-dioxide

3-bromo-2-methyl-2,3-dihydrothiophene 1,1-dioxide (PubChem CID 18801459) has the molecular formula C5H7BrO2S and a molecular weight of 211.08 g/mol. Its IUPAC name is 3-bromo-2-methyl-2,3-dihydrothiophene 1,1-dioxide.

Molecular Properties

Compound Name3-bromo-2-methyl-2,3-dihydrothiophene 1,1-dioxide
PubChem CID18801459
Molecular FormulaC5H7BrO2S
Molecular Weight211.08 g/mol
Exact Mass209.94
IUPAC Name3-bromo-2-methyl-2,3-dihydrothiophene 1,1-dioxide
SMILESCC1C(Br)C=CS1(=O)=O
InChIInChI=1S/C5H7BrO2S/c1-4-5(6)2-3-9(4,7)8/h2-5H,1H3
InChIKeyYQFCYPJLLJAPJV-UHFFFAOYSA-N
XLogP1.08
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.08
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-bromo-2-methyl-2,3-dihydrothiophene 1,1-dioxide?
The IUPAC name of 3-bromo-2-methyl-2,3-dihydrothiophene 1,1-dioxide (CID 18801459) is 3-bromo-2-methyl-2,3-dihydrothiophene 1,1-dioxide.
What is the SMILES notation for 3-bromo-2-methyl-2,3-dihydrothiophene 1,1-dioxide?
The canonical SMILES for 3-bromo-2-methyl-2,3-dihydrothiophene 1,1-dioxide is CC1C(Br)C=CS1(=O)=O.
What is the InChIKey of 3-bromo-2-methyl-2,3-dihydrothiophene 1,1-dioxide?
The InChIKey is YQFCYPJLLJAPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7BrO2S/c1-4-5(6)2-3-9(4,7)8/h2-5H,1H3.
What are the key properties of 3-bromo-2-methyl-2,3-dihydrothiophene 1,1-dioxide?
3-bromo-2-methyl-2,3-dihydrothiophene 1,1-dioxide has a molecular weight of 211.08 g/mol, XLogP of 1.08, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-methyl-2,3-dihydrothiophene 1,1-dioxide is sourced from PubChem (CID 18801459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).