Basic information
- CAS
3448-56-4- Standard SMILES
C#C/C=C/SC- InChIKey
NKMNGGDPEPZMPK-SNAWJCMRSA-N- Molecular formula
- C5H6S
- Average molar mass
- 98.17 g/mol
- Monoisotopic mass
- 98.01902136
Names & identifiers
- Preferred name
- 4-Methylthio-3-buten-1-yne
- IUPAC
- (E)-1-methylsulfanylbut-1-en-3-yne
Names & synonyms
4-Methylthio-3-buten-1-yne3448-56-4But-1-en-3-ynyl methyl sulfideNKMNGGDPEPZMPK-SNAWJCMRSA-N(1E)-1-(methylthio)but-1-en-3-yne1-buten-3-yne, 1-(methylthio)-, (1E)-InChI=1/C5H6S/c1-3-4-5-6-2/h1,4-5H,2H3/b5-4
Database identifiers
- CAS
3448-56-4- PubChem CID
- 643187
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 25.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 6
- Formal charge
- 0
- Complexity
- 83.4
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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