Basic information
- CAS
133665-85-7- Standard SMILES
CC(=O)c1ccc(C#CCO)s1- InChIKey
XEJBIDUTIZOEIG-UHFFFAOYSA-N- Molecular formula
- C9H8O2S
- Average molar mass
- 180.23 g/mol
- Monoisotopic mass
- 180.02450067
Names & identifiers
- Preferred name
- 1-[5-(3-Hydroxyprop-1-ynyl)-2-thienyl]ethan-1-one
- IUPAC
- 1-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]ethanone
- English name
- 1-[5-(3-Hydroxyprop-1-ynyl)-2-thienyl]ethan-1-one
- Molecular formula
- C9H8O2S
- Molecular weight
- 180.22
Names & synonyms
133665-85-71-[5-(3-hydroxyprop-1-ynyl)-2-thienyl]ethan-1-one1-[5-(3-Hydroxyprop-1-yn-1-yl)thiophen-2-yl]ethan-1-one1-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]ethanoneMaybridge1_005046HMS555N08DTXSID10384924SBB089697AKOS0062741852-acetyl-5-(3-hydroxyprop-1-ynyl)thiopheneF2167-54623-(5-ACETYLTHIEN-2-YL)PROP-2-YN-1-OL
Show more names
Ethanone, 1-[5-(3-hydroxy-1-propyn-1-yl)-2-thienyl]-1-(5-(3-Hydroxyprop-1-yn-1-yl)thiophen-2-yl)ethanone
Database identifiers
- CAS
133665-85-7- PubChem CID
- 2822656
- DTXSID
DTXSID10384924
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 65.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 235
Physicochemical properties
- Melting point
- 82 °C · 82 °C
- Boiling point
- 372.8 · 372.8±37.0 °C(Predicted)
- Density
- 1.28 · 1.28±0.1 g/cm3(Predicted)
- pka
- 12.73 · 12.73±0.10(Predicted)
Chemistry & industry
Suppliers2 total
Alchem Pharmtech,Inc.8485655694 · [email protected]
济南思考化学有限公司0531-0000 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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