Basic information
- Standard SMILES
Cc1cc2c(cc1CSCC(=O)O)OCO2- InChIKey
XLDVMMWNSWGRSR-UHFFFAOYSA-N- Molecular formula
- C11H12O4S
- Average molar mass
- 240.28 g/mol
Names & identifiers
- Preferred name
- [{(6-Methyl-1,3-benzodioxol-5-yl)methyl}thio]acetic acid
- IUPAC
- 2-[(6-methyl-1,3-benzodioxol-5-yl)methylsulfanyl]acetic acid
Names & synonyms
SCHEMBL9147115XLDVMMWNSWGRSR-UHFFFAOYSA-N[{(6-Methyl-1,3-benzodioxol-5-yl)methyl}thio]acetic acid[{(6-Methyl-1,3-benzodioxol-5-yl) methyl}thio]acetic acid
Database identifiers
- PubChem CID
- 14514915
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 81.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 258
Related reactions
7 records
Compound notes
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