2-Methyltetrahydrothiophen-3-one
PubChem CID: 61664
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| Compound Synonyms | 13679-85-1, 2-Methyltetrahydrothiophen-3-one, Dihydro-2-methyl-3(2H)-thiophenone, 2-Methylthiolan-3-one, 2-Methyldihydrothiophen-3(2H)-one, 3(2H)-Thiophenone, dihydro-2-methyl-, 2-Methyl-3-oxotetrahydrothiophene, blackberry thiophenone, FEMA No. 3512, Dihydro-2-methyl-3-thiophenone, TN0FKW9W4K, 2-Methyl-4,5-dihydro-3(2H)-thiophenone, EINECS 237-183-3, Dihydro-2-methylthiophen-3(2H)-one, MFCD00078280, 2-METHYLTHIOPHAN-3-ONE, CHEBI:87506, DTXSID60864428, xI-Dihydro-2-methyl-3(2H)-thiophenone, (+/-)-2-METHYLTETRAHYDROTHIOPHEN-3-ONE, 2-METHYLTETRAHYDROTHIOPHEN-3-ONE [FHFI], 2-METHYLTETRAHYDROTHIOPHEN-3-ONE, (+/-)-, 74015-70-6, 2-Methyltetrahydrothiophene-3-one, 2-Methyl-3-thiolanone, UNII-TN0FKW9W4K, 2-Methyl-3-tetrahydrothiophenone, 2-Methylthiolan-3-on, Thiolan-3-one, 2-methyl, SCHEMBL441187, 2-Methytetrahydrothiophen-3-one, DTXCID80812946, 2-Methyldihydro-3(2H)-thiophenone, NAA67985, AC7518, AKOS005207154, Dihydro-3(2H)-thiophenone, 2-methyl, CS-W011228, FS-4547, Thiophen-3(2H)-one, dihydro-2-methyl, SY003998, 2-Methyltetrahydrothiophen-3-one, >=97%, 4,5-dihydro-2-methyl-3(2H)-thiophenone, 4,5-Dihydro-2-methylthiophen-3(2H)-one, DB-003629, M1839, NS00053564, EN300-99125, 2-Methyltetrahydrothiophen-3-one, >=97%, FG, Q27159681, 6694-77-5 |
|---|---|
| Topological Polar Surface Area | 42.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 7.0 |
| Description | It is used as a food additive |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 90.1 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methylthiolan-3-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Is Pains | False |
| Molecular Formula | C5H8OS |
| Prediction Swissadme | 0.0 |
| Inchi Key | YMZZPMVKABUEBL-UHFFFAOYSA-N |
| Fcsp3 | 0.8 |
| Rotatable Bond Count | 0.0 |
| Synonyms | FEMA 3512 |
| Compound Name | 2-Methyltetrahydrothiophen-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 116.03 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 116.03 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 116.18 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.083247 |
| Inchi | InChI=1S/C5H8OS/c1-4-5(6)2-3-7-4/h4H,2-3H2,1H3 |
| Smiles | CC1C(=O)CCS1 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients