3,3-bis(ethylsulfanyl)-4-(N-methylanilino)-4,5,6,7,8,9-hexahydrocyclohepta[b]pyran-2-one
Basic information
- CAS
63154-99-4- Standard SMILES
CCSC1(SCC)C(=O)OC2=C(CCCCC2)C1N(C)c1ccccc1- InChIKey
UFYWAZWAFCNNFK-UHFFFAOYSA-N- Molecular formula
- C21H29NO2S2
- Average molar mass
- 391.6 g/mol
- Monoisotopic mass
- 391.16397151
Names & identifiers
- Preferred name
- 3,3-bis(ethylsulfanyl)-4-(N-methylanilino)-4,5,6,7,8,9-hexahydrocyclohepta[b]pyran-2-one
- IUPAC
- 3,3-bis(ethylsulfanyl)-4-(N-methylanilino)-4,5,6,7,8,9-hexahydrocyclohepta[b]pyran-2-one
Names & synonyms
63154-99-4NSC2939143,3-bis(ethylsulfanyl)-4-(N-methylanilino)-4,5,6,7,8,9-hexahydrocyclohepta[b]pyran-2-oneDTXSID00315308NSC-2939143,3-Bis(ethylsulfanyl)-4-[methyl(phenyl)amino]-4,5,6,7,8,9-hexahydrocyclohepta[b]pyran-2(3H)-one
Database identifiers
- CAS
63154-99-4- PubChem CID
- 325348
- DTXSID
DTXSID00315308
Properties
Computed structural properties
- XLogP
- 5.3
- Topological polar surface area
- 80.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 522
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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