2-Furanpropanethiol, tetrahydro-beta-(1-naphthyl)-5-(2-piperidinoethyl)-, oxalate
Basic information
- CAS
15161-65-6- Standard SMILES
O=C([O-])C(=O)O.SCC(CC1CCC(CC[NH+]2CCCCC2)O1)c1cccc2ccccc12- InChIKey
AUVFBVJLDSKFHU-UHFFFAOYSA-N- Molecular formula
- C26H35NO5S
- Average molar mass
- 473.6 g/mol
- Monoisotopic mass
- 473.22359439
Names & identifiers
- Preferred name
- 2-Furanpropanethiol, tetrahydro-beta-(1-naphthyl)-5-(2-piperidinoethyl)-, oxalate
- IUPAC
- 2-hydroxy-2-oxoacetate;2-naphthalen-1-yl-3-[5-(2-piperidin-1-ium-1-ylethyl)oxolan-2-yl]propane-1-thiol
Names & synonyms
2-Furanpropanethiol, tetrahydro-beta-(1-naphthyl)-5-(2-piperidinoethyl)-, oxalate1-Naphthaleneethanethiol, S-(2-piperidinoethyl)-beta-(tetrahydrofurfuryl)-, oxalate15161-65-6RefChem:261316
Database identifiers
- CAS
15161-65-6- PubChem CID
- 27103
Properties
Computed structural properties
- Topological polar surface area
- 92.1 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 7
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 516
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Compound notes
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