3-[2-(4-chlorophenyl)sulfanylethyl]-1H-quinazoline-2,4-dione
Basic information
- CAS
330197-72-3- Standard SMILES
O=c1[nH]c2ccccc2c(=O)n1CCSc1ccc(Cl)cc1- InChIKey
BCCXTTODLDKMFO-UHFFFAOYSA-N- Molecular formula
- C16H13ClN2O2S
- Average molar mass
- 332.8 g/mol
- Monoisotopic mass
- 332.0386265
Names & identifiers
- Preferred name
- 3-[2-(4-chlorophenyl)sulfanylethyl]-1H-quinazoline-2,4-dione
- IUPAC
- 3-[2-(4-chlorophenyl)sulfanylethyl]-1H-quinazoline-2,4-dione
- English name
- 3-{2-[(4-chlorophenyl)sulfanyl]ethyl}-2,4(1H,3H)-quinazolinedione
- Molecular formula
- C16H13ClN2O2S
- Molecular weight
- 332.80462
Names & synonyms
3-[2-(4-chlorophenyl)sulfanylethyl]-1H-quinazoline-2,4-dione3-(2-(4-CHLORO-PHENYLSULFANYL)-ETHYL)-1H-QUINAZOLINE-2,4-DIONEOprea1_109227CCG-48448AKOS024325590ST50448074AB00082755-01AI-204/31721039SR-01000637987-13-{2-[(4-chlorophenyl)sulfanyl]ethyl}-2,4(1H,3H)-quinazolinedione3-{2-[(4-chlorophenyl)thio]ethyl}-1,2,3,4-tetrahydroquinazoline-2,4-dione330197-72-3
Database identifiers
- CAS
330197-72-3- PubChem CID
- 703569
- EC Number
- 148-704-8
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 74.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 426
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
H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
P273, 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 CategoriesAquatic Chronic 4 (100%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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