3-(3-hydroxyphenyl)-5-((methylmercapto)methyl)-N-n-propylpiperidine
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Basic information
- CAS
97000-20-9- Standard SMILES
CCCN1C[C@H](CSC)C[C@H](c2cccc(O)c2)C1- InChIKey
SPUJNUMTARGTRY-HIFRSBDPSA-N- Molecular formula
- C16H25NOS
- Average molar mass
- 279.4 g/mol
- Monoisotopic mass
- 279.16568559
Overview
RN & structure given in first source; RN given refers to (cis)-isomer
Names & identifiers
- Preferred name
- 3-(3-hydroxyphenyl)-5-((methylmercapto)methyl)-N-n-propylpiperidine
- IUPAC
- 3-[(3R,5R)-5-(methylsulfanylmethyl)-1-propylpiperidin-3-yl]phenol
- English name
- 3-(3-hydroxyphenyl)-5-((methylmercapto)methyl)-N-n-propylpiperidine
- Molecular formula
- C16H25NOS
- Molecular weight
- 0
Names & synonyms
Mmm-3-ppp97000-20-93-(3-Hydroxyphenyl)-5-((methylmercapto)methyl)-N-n-propylpiperidineRefChem:923223-[(3R,5R)-5-(methylsulfanylmethyl)-1-propylpiperidin-3-yl]phenolCHEMBL29125DTXSID009142193-{5-[(Methylsulfanyl)methyl]-1-propylpiperidin-3-yl}phenol3-{(3R,5R)-5-[(Methylsulfanyl)methyl]-1-propylpiperidin-3-yl}phenolPhenol, 3-(5-((methylthio)methyl)-1-propyl-3-piperidinyl)-, cis-(+-)-cis-3-(3-hydroxyphenyl)-5--N-n-propylpiperidine
Database identifiers
- CAS
97000-20-9- PubChem CID
- 126152
- DTXSID
DTXSID00914219- ChEMBL
CHEMBL29125
Properties
Computed structural propertiesFilling in
- XLogP
- 3.6
- Topological polar surface area
- 48.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 261
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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