Basic information
- Standard SMILES
CC(=Cc1ccc(C(=O)O)cc1)c1ccc2c(c1)SCCC2(C)C- InChIKey
JGLODORGZKJZIF-UHFFFAOYSA-N- Molecular formula
- C21H22O2S
- Average molar mass
- 338.5 g/mol
Names & identifiers
- Preferred name
- p-[2-(3,4-dihydro-4,4-dimethyl-2H-1-benzothiopyran-7-yl)propenyl]benzoic acid
- IUPAC
- 4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-7-yl)prop-1-enyl]benzoic acid
Names & synonyms
SCHEMBL9147918JGLODORGZKJZIF-UHFFFAOYSA-Np-[2-(3,4-dihydro-4,4-dimethyl-2H-1 -benzothiopyran-7-yl)propenyl]benzoic acidp-[2-(3,4-dihydro-4,4-dimethyl-2H-1-benzothiopyran-7-yl)propenyl]benzoic acid
Database identifiers
- PubChem CID
- 154196
Properties
Computed structural properties
- XLogP
- 6.1
- Topological polar surface area
- 62.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 488
Related reactions
4 records
Compound notes
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