Basic information
- CAS
6572-55-0- Standard SMILES
CCSC1=[NH+]C2(CCCCC2)Nc2sc3c(c21)CCCC3- InChIKey
FKEGCKWJUZOQBJ-UHFFFAOYSA-O- Molecular formula
- C17H25N2S2+
- Average molar mass
- 321.5 g/mol
- Monoisotopic mass
- 321.14591615
Names & identifiers
- Preferred name
- 4-(ethylsulfanyl)-5,6,7,8-tetrahydro-1H-spiro[1-benzothieno[2,3-d]pyrimidin-3-ium-2,1'-cyclohexane]
- IUPAC
- 4-ethylsulfanylspiro[5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-3-ium-2,1'-cyclohexane]
Names & synonyms
6572-55-0DTXSID509842604-(ethylsulfanyl)-5,6,7,8-tetrahydro-1H-spiro[1-benzothieno[2,3-d]pyrimidin-3-ium-2,1'-cyclohexane]4-(Ethylsulfanyl)-5,6,7,8-tetrahydro-1H-spiro[[1]benzothieno[2,3-d]pyrimidin-3-ium-2,1'-cyclohexane]
Database identifiers
- CAS
6572-55-0- PubChem CID
- 3679909
- DTXSID
DTXSID50984260
Properties
Computed structural properties
- XLogP
- 5.3
- Topological polar surface area
- 79.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 21
- Formal charge
- 1
- Complexity
- 417
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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