Basic information
- CAS
77129-70-5- Standard SMILES
S=C(c1ccc2c(c1)OCO2)N1CCCCC1- InChIKey
GRKFQNCLGKIJKV-UHFFFAOYSA-N- Molecular formula
- C13H15NO2S
- Average molar mass
- 249.33 g/mol
- Monoisotopic mass
- 249.08234989
Overview
1,3-benzodioxol-5-yl(piperidin-1-yl)methanethione has been reported in Piper nigrum with data available.
Names & identifiers
- Preferred name
- 1,3-Benzodioxol-5-yl(piperidin-1-yl)methanethione
- IUPAC
- 1,3-benzodioxol-5-yl(piperidin-1-yl)methanethione
Names & synonyms
77129-70-51,3-benzodioxol-5-yl(piperidin-1-yl)methanethioneMLS000533230CHEMBL14924841,3-Benzodioxol-5-yl-1-piperidinylmethanethioneNSC 406673SMR000140668NSC406673Opera_ID_1929Oprea1_734926DTXSID50324420BENZO[1,3]DIOXOL-5-YL-(PIPERIDIN-1-YL)METHANETHIONE
Show more names
HMS2185H21BDBM50401987STK221442AKOS000348423NSC-406673ST510036091-(1,3-benzodioxol-5-ylcarbothioyl)piperidine1-(1,3-benzodioxol-5-ylcarbonothioyl)piperidine
Database identifiers
- CAS
77129-70-5- PubChem CID
- 347809
- DTXSID
DTXSID50324420- ChEMBL
CHEMBL1492484- Nikkaji
- J1.019.545D
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 53.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 291
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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