Basic information
- CAS
5104-00-7- Standard SMILES
c1ccc(SCCc2ccncc2)cc1- InChIKey
XFLNVXUSNWPNOC-UHFFFAOYSA-N- Molecular formula
- C13H13NS
- Average molar mass
- 215.32 g/mol
- Monoisotopic mass
- 215.07687059
Names & identifiers
- Preferred name
- 4-(2-(Phenylthio)ethyl)pyridine
- IUPAC
- 4-(2-phenylsulfanylethyl)pyridine
Names & synonyms
4-(2-(phenylthio)ethyl)pyridine4-[2-(phenylsulfanyl)ethyl]pyridine21070-67-75104-00-7NSC17776NSC-17776Pyridine, 4-[2-(phenylthio)ethyl]-NCIStruc1_000561NCIStruc2_000331CBDivE_000379CBDivE_000413MLS000554882
Show more names
SCHEMBL2886942CHEMBL1365701(2-(4-pyridyl)ethylthio)benzeneDTXSID00965327HMS2287H132-(4-pyridyl)ethyl phenyl sulfideNCI177764-(2-Phenylsulfanyl-ethyl)-pyridine
Database identifiers
- CAS
5104-00-7- PubChem CID
- 88779
- DTXSID
DTXSID00965327- ChEMBL
CHEMBL1365701- Nikkaji
- J2.119.127B
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 38.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 160
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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