Acetonitrile, (purin-6-ylthio)-
Basic information
- CAS
5443-91-4- Standard SMILES
N#CCSc1ncnc2nc[nH]c12- InChIKey
YPTKQMBEDCVGLW-UHFFFAOYSA-N- Molecular formula
- C7H5N5S
- Average molar mass
- 191.22 g/mol
- Monoisotopic mass
- 191.02656635
Names & identifiers
- Preferred name
- Acetonitrile, (purin-6-ylthio)-
- IUPAC
- 2-(7H-purin-6-ylsulfanyl)acetonitrile
Names & synonyms
5443-91-4ACETONITRILE, (PURIN-6-YLTHIO)-DTXSID70202832RefChem:1075886DTXCID001253232-((7H-Purin-6-yl)thio)acetonitrile6-Cyanomethyl MP(Purine-6-yl-thio)acetonitrileNSC 19866(Purin-6-ylthio)acetonitrile6-(Cyanomethylthio)-9H-purineBRN 0013487
Show more names
AI3-50856Acetonitrile, (1H-purin-6-ylthio)-Purine, 6-cyanomethylthio4-26-00-01989 (Beilstein Handbook Reference)NSC19866(9H-purin-6-ylsulfanyl)acetonitrileNSC-19866STL293654
Database identifiers
- CAS
5443-91-4- PubChem CID
- 21586
- DTXSID
DTXSID70202832
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 104 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 224
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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