Basic information
- CAS
74980-95-3- Standard SMILES
C#CCNC(=C[N+](=O)[O-])SC- InChIKey
PTACPNLQVRDXCZ-UHFFFAOYSA-N- Molecular formula
- C6H8N2O2S
- Average molar mass
- 172.21 g/mol
- Monoisotopic mass
- 172.0306485
Names & identifiers
- Preferred name
- N-[1-(Methylsulfanyl)-2-nitroethenyl]prop-2-yn-1-amine
- IUPAC
- N-(1-methylsulfanyl-2-nitroethenyl)prop-2-yn-1-amine
Names & synonyms
74980-95-3SCHEMBL10785383DTXSID50822976N-[1-(Methylsulfanyl)-2-nitroethenyl]prop-2-yn-1-aminePTACPNLQVRDXCZ-UHFFFAOYSA-N1-methylthio-1-(2-propynylamino)-2-nitroethyleneN-[1-(Methylsulfanyl)-2-nitroethen-1-yl]prop-2-yn-1-amine
Database identifiers
- CAS
74980-95-3- PubChem CID
- 71401969
- DTXSID
DTXSID50822976
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 83.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 210
Related reactions
22 records
Compound notes
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