4-[[4-(4-tert-butylphenyl)-2,2-dimethyl-(2H)-thiochromen-6-yl]-ethynyl]-benzoic acid
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Basic information
- Standard SMILES
CC1(C)C=C(c2ccc(C(C)(C)C)cc2)c2cc(C#Cc3ccc(C(=O)O)cc3)ccc2S1- InChIKey
ZGNVSYWCMKWWJE-UHFFFAOYSA-N- Molecular formula
- C30H28O2S
- Average molar mass
- 452.6 g/mol
Names & identifiers
- Preferred name
- 4-[[4-(4-tert-butylphenyl)-2,2-dimethyl-(2H)-thiochromen-6-yl]-ethynyl]-benzoic acid
- IUPAC
- 4-[2-[4-(4-tert-butylphenyl)-2,2-dimethylthiochromen-6-yl]ethynyl]benzoic acid
Names & synonyms
SCHEMBL6594145ZGNVSYWCMKWWJE-UHFFFAOYSA-N4-[[4-(4-tert-butylphenyl)-2,2-dimethyl-(2H)-thiochromen-6-yl]-ethynyl]-benzoic acid
Database identifiers
- PubChem CID
- 9890100
Properties
Computed structural propertiesFilling in
- XLogP
- 7.8
- Topological polar surface area
- 62.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 803
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Related reactions
1 records
Compound notes
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