2-Ethylsulfanyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
Basic information
- CAS
81136-39-2- Standard SMILES
CCSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3- InChIKey
HJNRFAARVFDRRL-UHFFFAOYSA-N- Molecular formula
- C18H18N2OS2
- Average molar mass
- 342.5 g/mol
- Monoisotopic mass
- 342.08605555
Names & identifiers
- Preferred name
- 2-Ethylsulfanyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
- IUPAC
- 2-ethylsulfanyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
- English name
- 2-ethylsulfanyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
- Molecular formula
- C18H18N2OS2
- Molecular weight
- 342.48
Names & synonyms
ZINC357231Oprea1_075128Oprea1_684904MFCD00519051STK015179ZINC00357231AKOS0016280442-ethylsulfanyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one81136-39-2CCSc1nc2sc3c(c2c(=O)n1c1ccccc1)CCCC3ZINC000000357231ST50560084
Show more names
2-ETHYLSULFANYL-3-PH-5,6,7,8-4H-3H-BENZO(4,5)THIENO(2,3-D)PYRIMIDIN-4-ONE[1]Benzothieno[2,3-d]pyrimidin-4(3H)-one, 2-(ethylthio)-5,6,7,8-tetrahydro-3-phenyl-
AB00097689-01SR-01000431426SR-01000431426-1CCSC1=NC2=C(C3=C(S2)CCCC3)C(=O)N1C4=CC=CC=C42ethylsulfanyl3phenyl5678tetrahydro(1)benzothiolo(23d)pyrimidin4one2(ethylsulfanyl)3phenyl5678tetrahydro(1)benzothieno(23d)pyrimidin4(3H)one2(ethylthio)3phenyl5678tetrahydrobenzo(45)thieno(23d)pyrimidin4(3H)one2-(ethylsulfanyl)-3-phenyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
Database identifiers
- CAS
81136-39-2- PubChem CID
- 832563
- EC Number
- 150-643-7
Properties
Computed structural properties
- XLogP
- 5
- Topological polar surface area
- 86.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 489
Physicochemical properties
- Melting point
- 186 °C · 186 °C(Solv: ethanol (64-17-5))
- Boiling point
- 549.8 · 549.8±60.0 °C(Predicted)
- Density
- 1.37 · 1.37±0.1 g/cm3(Predicted)
- pka
- -0.79 · -0.79±0.20(Predicted)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P273, P280, P305+P351+P338, P337+P317, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesEye Irrit. 2 (100%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…