2-Methyl-4-Propyl-1,3-Oxathiane
PubChem CID: 101010
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| Compound Synonyms | 2-Methyl-4-propyl-1,3-oxathiane, 67715-80-4, 1,3-Oxathiane, 2-methyl-4-propyl-, UNII-40P17KW8WL, FEMA No. 3578, DTXSID9047706, CHEBI:87335, 40P17KW8WL, DTXCID7027704, (Z)-2-Methyl-4-propyl-1,3-oxathiane, 59323-76-1, 2-METHYL-4-N-PROPYL-1,3-OXATHIANE, CIS + TRANS, Tropathiane, 2-tropical oxathiane, 2-Methyl-4-propyl-1,3 oxathiane, MFCD00673203, starbld0000220, SCHEMBL238101, CHEMBL3183970, FEMA 3578, Tox21_303625, AKOS015897607, FM04199, NCGC00256774-01, LS-13507, CAS-67715-80-4, CS-0317335, M2049, NS00002366, D91574, 2-Methyl-4-propyl-(2R,4R)-rel-1,3-Oxathiane, 2-Methyl-4-propyl-(2R,4S)-rel-1,3-Oxathiane, 2-METHYL-4-PROPYL-1,3-OXATHIANE [FHFI], (+/-)-2-METHYL-4-PROPYL-1,3-OXATHIANE, 2-METHYL-4-PROPYL-1,3-OXATHIANE, (+/-)-, Q27159538, 2-Methyl-4-propyl-1,3-oxathiane (cis- and trans- mixture), 2-Methyl-4-propyl-1,3-oxathiane, Tropathiane, 1,3-Oxathiane, 2-methyl-4-propyl-, 614-109-1 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 34.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | CCCCCCOCS6)C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Oxathianes |
| Description | Powerful odorant and flavourant characteristic of passion fruit and similar fruits. (+)-cis-2-Methyl-4-propyl-1,3-oxathiane is found in fruits. |
| Scaffold Graph Node Level | C1COCSC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 95.3 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methyl-4-propyl-1,3-oxathiane |
| Prediction Hob | 1.0 |
| Class | Oxathianes |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.7 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H16OS |
| Scaffold Graph Node Bond Level | C1COCSC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GKGOLPMYJJXRGD-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -2.295 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.614 |
| Synonyms | 2-Methyl-4-propyl-(2R,4R)-rel-1,3-oxathiane, 2-Methyl-4-propyl-(2R,4S)-rel-1,3-oxathiane, 2-Methyl-4-propyl-1,3-oxathiane, 9CI, (+)-cis-form, 2-Methyl-4-propyl-cis-1,3-oxathiane, 2-Methyl-4-propyl-trans-1,3-oxathiane, 2-Methyl-4-propyl-1,3-oxathiane, 9CI, (-)-cis-form, cis-2-Methyl-4-propyl-1,3-oxathiane, FEMA 3578, Oxane, trans-2-Methyl-4-propyl-1,3-oxathiane, 2-methyl-4-propyl-1,3-oxathiane |
| Esol Class | Soluble |
| Functional Groups | COC(C)SC |
| Compound Name | 2-Methyl-4-Propyl-1,3-Oxathiane |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 160.092 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 160.092 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 160.28 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.4090484 |
| Inchi | InChI=1S/C8H16OS/c1-3-4-8-5-6-9-7(2)10-8/h7-8H,3-6H2,1-2H3 |
| Smiles | CCCC1CCOC(S1)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Oxathianes |
- 1. Outgoing r'ship
FOUND_INto/from Passiflora Edulis (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 2. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all