2-methyl-(2H)-thiapyran
PubChem CID: 527054
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| Compound Synonyms | 2-methyl-(2H)-thiapyran, 2-methyl-2H-thiopyran, 2H-Thiapyrane, 2-methyl, SCHEMBL2929477, OYDIECGUBNPZFY-UHFFFAOYSA-N |
|---|---|
| Topological Polar Surface Area | 25.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 7.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 103.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methyl-2H-thiopyran |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Is Pains | False |
| Molecular Formula | C6H8S |
| Prediction Swissadme | 0.0 |
| Inchi Key | OYDIECGUBNPZFY-UHFFFAOYSA-N |
| Fcsp3 | 0.3333333333333333 |
| Rotatable Bond Count | 0.0 |
| Compound Name | 2-methyl-(2H)-thiapyran |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 112.035 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 112.035 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 112.19 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8397213999999997 |
| Inchi | InChI=1S/C6H8S/c1-6-4-2-3-5-7-6/h2-6H,1H3 |
| Smiles | CC1C=CC=CS1 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Allium Sativum (Plant) Rel Props:Source_db:cmaup_ingredients