(2E)-3-(4-methylbenzenesulfonyl)prop-2-enenitrile
PubChem CID: 5353431
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| Compound Synonyms | bay 11-7082, 19542-67-7, (E)-3-Tosylacrylonitrile, (E)-3-(p-Toluenesulfonyl)acrylonitrile, Bay 11-7821, BAY-11-7082, (E)-3-(4-Methylphenyl)sulfonylprop-2-enenitrile, BAY11-7082, BAY-11-7821, 3-(4-methylphenylsulfonyl)-2-propenenitrile, MFCD00712162, BAY-117821, 3-(p-Toluenesulfonyl)acrylonitrile, (E)-, Cyanovinyl)-p-tolylsulfone, beta-(, Cyanovinyl)-p-tolylsulphone, beta-(, BAY-117082, (2E)-3-[(4-Methylphenyl)sulfonyl]-2-propenenitrile, (2E)-3-[(4-methylbenzene)sulfonyl]prop-2-enenitrile, 4Y5G2A4F6O, CHEMBL403183, Acrylonitrile, 3-(p-tolylsulfonyl)-, (E)-, CHEBI:85928, (E)-3-(4-Methylphenylsulfonyl)-2-propenenitrile, 2-Propenenitrile, 3-((4-methylphenyl)sulfonyl)-, (E)-, C10H9NO2S, (2E)-3-(4-methylbenzenesulfonyl)prop-2-enenitrile, (2E)-3-((4-Methylphenyl)sulfonyl)-2-propenenitrile, UNII-4Y5G2A4F6O, (E)-3-(p-tolylsulfonyl)prop-2-enenitrile, BAY117082, 2-Propenenitrile, 3-[(4-methylphenyl)sulfonyl]-, (2E)-, Curator_000002, BiomolKI_000065, BiomolKI2_000006, BMK1-G5, BSPBio_001197, SCHEMBL161627, SCHEMBL161628, (2E)-3-[(4-methylphenyl)sulfonyl]prop-2-enenitrile, GTPL5934, beta-(cyanovinyl)-p-tolylsulfone, CHEBI:92270, DTXSID90859645, DOEWDSDBFRHVAP-KRXBUXKQSA-N, HMS1362K19, HMS1412B18, HMS1792K19, HMS1990K19, HMS3229C08, HMS3263K17, HMS3268C04, HMS3403K19, HMS3414M15, HMS3678M15, BCP06798, EX-A1491, Tox21_501018, BDBM50372524, HB3793, s2913, STL490605, (E)-3-(p-tolylsulfonyl)acrylonitrile, AKOS002161604, AKOS025149443, CCG-100669, CS-5112, LP01018, SDCCGSBI-0086734.P002, SDCCGSBI-0086734.P005, (3E)3-(p-toluenesulfonyl)acrylonitrile, BAY11-7082?, IDI1_002184, IDI1_008259, NCGC00025272-02, NCGC00025272-03, NCGC00025272-04, NCGC00025272-05, NCGC00025272-09, NCGC00025272-15, NCGC00261703-01, AC-35328, AS-58129, HY-13453, LS-13749, DB-299959, SW219578-1, T2846, Bay 11-7082, >=98% (HPLC), powder, F31030, (2E)-3-[(4-methylphenyl)sulfonyl]acrylonitrile, (E)-3-(4-methylphenyl)sulfonyl-2-propenenitrile, A813803, SR-01000597491, (E)-3-(4-methylphenylsulfonyl)-2-propenenenitrile, BAY 11-7082 (BAY 11-7821), SR-01000597491-1, BRD-K15025317-001-04-5, BRD-K15025317-001-09-4, BRD-K15025317-001-14-4, BRD-K15025317-001-15-1, BRD-K15025317-001-17-7, Q27074879, 3- [(4- methylphenyl)sulfonyl]- (2E)- propenenitrile, 805-917-7, BAY 11-7082, (E)-3-[(4-Methylphenyl)sulfonyl]-2-propenenitrile, (E)-3-(p-Tolylsulfonyl)-acrylonitrile, BAY 11-7821, BAY 117821 |
|---|---|
| Topological Polar Surface Area | 66.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 347.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-3-(4-methylphenyl)sulfonylprop-2-enenitrile |
| Prediction Hob | 1.0 |
| Target Id | NPT721 |
| Xlogp | 1.4 |
| Molecular Formula | C10H9NO2S |
| Prediction Swissadme | 0.0 |
| Inchi Key | DOEWDSDBFRHVAP-KRXBUXKQSA-N |
| Fcsp3 | 0.1 |
| Logs | -2.46 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.225 |
| Compound Name | (2E)-3-(4-methylbenzenesulfonyl)prop-2-enenitrile |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 207.035 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 207.035 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 207.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.1795176571428567 |
| Inchi | InChI=1S/C10H9NO2S/c1-9-3-5-10(6-4-9)14(12,13)8-2-7-11/h2-6,8H,1H3/b8-2+ |
| Smiles | CC1=CC=C(C=C1)S(=O)(=O)/C=C/C#N |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dodonaea Polyandra (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Neurolaena Lobata (Plant) Rel Props:Source_db:cmaup_ingredients