Basic information
- CAS
42945-78-8- Standard SMILES
COc1ccc(CC(=S)N2CCOCC2)cc1- InChIKey
XYZSOKXVIIHPFL-UHFFFAOYSA-N- Molecular formula
- C13H17NO2S
- Average molar mass
- 251.35 g/mol
- Monoisotopic mass
- 251.09799996
Names & identifiers
- Preferred name
- 2-(4-Methoxyphenyl)-1-(morpholin-4-yl)ethane-1-thione
- IUPAC
- 2-(4-methoxyphenyl)-1-morpholin-4-ylethanethione
- English name
- Ethanethione, 2-(4-Methoxyphenyl)-1-(4-Morpholinyl)-
- Molecular formula
- C13H17NO2S
- Molecular weight
- 251.34
Names & synonyms
42945-78-82-(4-Methoxyphenyl)-1-(morpholin-4-yl)ethane-1-thioneDTXSID70308686RefChem:252499DTXCID802598122-(4-methoxyphenyl)-1-morpholin-4-ylethanethione4-[2-(4-methoxyphenyl)ethanethioyl]morpholine4-methoxyphenylthioacetomorpholide2-(4-methoxyphenyl)-1-(4-morpholinyl)EthanethioneMLS0005639232-(4-Methoxy-phenyl)-1-morpholin-4-yl-ethanethioneEthanethione, 2-(4-methoxyphenyl)-1-(4-morpholinyl)-
Show more names
SMR0001768112-(4-methoxyphenyl)-1-morpholino-ethanethione2-(4-methoxyphenyl)-1-morpholinoethanethioneNSC2077261-morpholino-2-(4-methoxyphenyl)ethanethione2-(4-Methoxyphenyl)-1-morpholinoethane-1-thioneOprea1_855744cid_308043
Database identifiers
- CAS
42945-78-8- PubChem CID
- 308043
- DTXSID
DTXSID70308686- ChEMBL
CHEMBL1094105- Nikkaji
- J1.190.028C
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 53.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 246
Physicochemical properties
- Melting point
- 168 · 168-170 °C(Solv: ethanol (64-17-5))
- Boiling point
- 389.4 · 389.4±52.0 °C(Predicted)
- Density
- 1.183 · 1.183±0.06 g/cm3(Predicted)
- pka
- 1.28 · 1.28±0.20(Predicted)
Chemistry & industry
Suppliers2 total
Protheragen-ING+86-15618352007 · [email protected]
卡迪亚医药科技有限公司0371-86615086 18203638366 0371-86159066 13526786601
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…