2-(Benzylthio)-3-ET-5,6,7,8-tetrahydro(1)benzothieno(2,3-D)pyrimidin-4(3H)-one
Basic information
- CAS
337349-93-6- Standard SMILES
CCn1c(SCc2ccccc2)nc2sc3c(c2c1=O)CCCC3- InChIKey
PJOXNMQLOGDDBY-UHFFFAOYSA-N- Molecular formula
- C19H20N2OS2
- Average molar mass
- 356.5 g/mol
- Monoisotopic mass
- 356.10170561
Names & identifiers
- Preferred name
- 2-(Benzylthio)-3-ET-5,6,7,8-tetrahydro(1)benzothieno(2,3-D)pyrimidin-4(3H)-one
- IUPAC
- 2-benzylsulfanyl-3-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
- English name
- SALOR-INT L413291-1EA
- Molecular formula
- C19H20N2OS2
- Molecular weight
- 356.5
Names & synonyms
337349-93-6RefChem:4598132-(Benzylthio)-3-ET-5,6,7,8-tetrahydro(1)benzothieno(2,3-D)pyrimidin-4(3H)-one638-208-42-(Benzylthio)-3-ethyl-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4(3H)-one2-(benzylsulfanyl)-3-ethyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-oneOprea1_218953Oprea1_664555STK830557AKOS000510414ST50081389Z24373026
Show more names
SALOR-INT L413291-1EA[1]Benzothieno[2,3-d]pyrimidin-4(3H)-one, 3-ethyl-5,6,7,8-tetrahydro-2-[(phenylmethyl)thio]-
3-ethyl-2-(phenylmethylthio)-3,5,6,7,8-pentahydrobenzo[b]thiopheno[2,3-d]pyrim idin-4-one
Database identifiers
- CAS
337349-93-6- PubChem CID
- 3129010
- EC Number
- 638-208-4
Properties
Computed structural properties
- XLogP
- 4.9
- Topological polar surface area
- 86.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 504
Physicochemical properties
- Boiling point
- 560 · 560.0±60.0 °C(Predicted)
- Density
- 1.34 · 1.34±0.1 g/cm3(Predicted)
- pka
- -1.29 · -1.29±0.20(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 413 · H413-H319
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P
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)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesEye Irrit. 2 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H413-H319
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P
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Related reactions
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Compound notes
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