Basic information
- CAS
33022-05-8- Standard SMILES
O=NN(CCCl)C(=O)NC1CS(=O)(=O)CS(=O)(=O)C1- InChIKey
FHYICTHJPUZKCU-UHFFFAOYSA-N- Molecular formula
- C7H12ClN3O6S2
- Average molar mass
- 333.8 g/mol
- Monoisotopic mass
- 332.9856052
Names & identifiers
- Preferred name
- 1-(2-Chloroethyl)-1-nitroso-3-(M-dithian-5-YL)urea S,S,S',S'-tetraoxide
- IUPAC
- 1-(2-chloroethyl)-1-nitroso-3-(1,1,3,3-tetraoxo-1,3-dithian-5-yl)urea
- English name
- 5-[3-(2-Chloroethyl)-3-nitrosoureido]-1,3-dithiane 1,1,3,3-tetraoxide
- Molecular weight
- 0
Names & synonyms
33022-05-8UYP6Q5RGD2NSC-1369021-(2-Chloroethyl)-1-nitroso-3-(m-dithian-5-yl)urea S,S,S',S'-tetraoxideRefChem:1053937NSC 136902Urea, 1-(2-chloroethyl)-3-(m-dithian-5-yl)-1-nitroso-, S,S,S',S'-tetraoxideUrea, N-(2-chloroethyl)-N'-1,3-dithian-5-yl-N-nitroso-, S,S,S',S'-tetraoxideBRN 1440471NSC136902UNII-UYP6Q5RGD21-(2-chloroethyl)-1-nitroso-3-(1,1,3,3-tetraoxo-1,3-dithian-5-yl)urea
Show more names
CHEMBL12596DTXSID60186677DB-225531Urea,3-dithian-5-yl-N-nitroso-, S,S,S',S'-tetraoxide5-[3-(2-Chloroethyl)-3-nitrosoureido]-1,3-dithiane 1,1,3,3-tetraoxideN-(2-Chloroethyl)-N-nitroso-N'-(1,1,3,3-tetraoxo-1lambda~6~,3lambda~6~-dithian-5-yl)urea
Database identifiers
- CAS
33022-05-8- PubChem CID
- 97614
- DTXSID
DTXSID60186677- ChEMBL
CHEMBL12596
Properties
Computed structural properties
- XLogP
- -0.9
- Topological polar surface area
- 147 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 3
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 514
Experimental & physicochemical properties
LogP-0.94
Physicochemical properties
- FDA UNII
- 6 Q5RGD2 · UYP6Q5RGD2
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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