[(2S)-3-propyl-2-oxiranyl]methanol
- Iupac Name:[(2S)-3-propyloxiran-2-yl]methanol
- CAS No.: 89395-00-6
- Molecular Weight:116.16
- Modify Date.: 2022-07-23 10:57
1. Names and Identifiers
- 1.1 Name
- [(2S)-3-propyl-2-oxiranyl]methanol
- 1.2 CAS No.
- 89395-00-6
- 1.3 CID
- 87856944
- 1.4 Molecular Formula
- C6H12O2 (isomer)
- 1.5 Inchi
- InChI=1S/C6H12O2/c1-2-3-5-6(4-7)8-5/h5-7H,2-4H2,1H3/t5?,6-/m0/s1
- 1.6 InChIkey
- IGRZECZSICIWJA-GDVGLLTNSA-N
- 1.7 Canonical Smiles
- CCCC1C(O1)CO
- 1.8 Isomers Smiles
- CCCC1[C@@H](O1)CO
2. Synthesis Route
89395-00-6Total: 1 Synthesis Route
3. Computational chemical data
- Molecular Weight: 116.16g/mol
- Molecular Formula: C6H12O2
- Compound Is Canonicalized: True
- XLogP3-AA: 0.6
- Exact Mass: 116.083729621
- Monoisotopic Mass: 116.083729621
- Complexity: 72.9
- Rotatable Bond Count: 3
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 2
- Topological Polar Surface Area: 32.8
- Heavy Atom Count: 8
- Defined Atom Stereocenter Count: 1
- Undefined Atom Stereocenter Count: 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADccBgMAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICAAAABgAAAAAAAAAAAAAAAAAAAAAAAAABEAIAAAACQAAFAAADAAGAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
5. Realated Product Infomation