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Basic information
- CAS
3358-42-7- Standard SMILES
CSC1=NCCCCN1.I- InChIKey
ZXRLJUNOKBUKHA-UHFFFAOYSA-N- Molecular formula
- C6H13IN2S
- Average molar mass
- 272.15 g/mol
- Monoisotopic mass
- 271.98442
Names & identifiers
- Preferred name
- 1H-1,3-Diazepine, 4,5,6,7-tetrahydro-2-methylthio-, hydriodide
- IUPAC
- 2-methylsulfanyl-4,5,6,7-tetrahydro-1H-1,3-diazepine;hydroiodide
Names & synonyms
4,5,6,7-Tetrahydro-2-(methylthio)-1H-1,3-diazepine hydriodide3358-42-71H-1,3-Diazepine, 4,5,6,7-tetrahydro-2-methylthio-, hydriodide2-(Methylthio)-4,5,6,7-tetrahydro-1H-1,3-diazepine hydriodide2-Methylmercapto-delta(sup 2)-1,3-diazacycloheptane hydroiodideDTXSID70187276RefChem:237115DTXCID80109767SCHEMBL2889536ZXRLJUNOKBUKHA-UHFFFAOYSA-N2-(methylthio)-4,5,6,7-tetrahydro-1H-1,3-diazepine hydroiodide2-methylthio-4,5,6,7-tetrahydro-1H-1,3-diazepine hydroiodide
Show more names
2-(Methylsulfanyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine--hydrogen iodide (1/1)
Database identifiers
- CAS
3358-42-7- PubChem CID
- 201153
- DTXSID
DTXSID70187276
Properties
Computed structural propertiesFilling in
- Topological polar surface area
- 49.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 112
Related reactions
3 records
Compound notes
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