Erysolin
PubChem CID: 3080557
Connections displayed (default: 10).
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| Compound Synonyms | Erysolin, 504-84-7, 1-isothiocyanato-4-(methylsulfonyl)butane, 1-isothiocyanato-4-methylsulfonylbutane, Butane, 1-isothiocyanato-4-(methylsulfonyl)-, DTXSID30198449, ACM-504847, 1-isothiocyanato-4-methanesulfonylbutane, Spectrum_001235, SpecPlus_000632, Spectrum2_001443, Spectrum3_001471, Spectrum4_001909, Spectrum5_000598, RC3ZLS8P7M, BSPBio_003021, KBioGR_002504, KBioSS_001715, DivK1c_006728, SCHEMBL437996, SPECTRUM1501193, SPBio_001305, CHEMBL1600484, KBio1_001672, KBio2_001715, KBio2_004283, KBio2_006851, KBio3_002521, DTXCID10120940, 4-methylsulfonylbutyl isothiocyanate, 4-Isothiocyanatobutyl methyl sulfone, CCG-38863, AKOS006282271, SDCCGMLS-0066701.P001, 4-(Methylsulfonyl)-butyl isothiocyanate, NCGC00095655-01, NCGC00095655-02, 1-Isothiocyanato-4-(methylsulphonyl)butane, DB-216141, HY-121213, Isothiocyanic acid, 4-(methylsulfonyl)butyl ester, 637-130-8 |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 11.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 234.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P02545, P00352, Q9F4F7, P04637, P51450, P11473, Q9NUW8, Q9Y6L6, Q9NPD5 |
| Iupac Name | 1-isothiocyanato-4-methylsulfonylbutane |
| Prediction Hob | 1.0 |
| Target Id | NPT483, NPT94, NPT539 |
| Xlogp | 1.7 |
| Molecular Formula | C6H11NO2S2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WNCZPWWLBZOFJL-UHFFFAOYSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -0.788 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.023 |
| Compound Name | Erysolin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 193.023 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 193.023 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 193.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7731165999999998 |
| Inchi | InChI=1S/C6H11NO2S2/c1-11(8,9)5-3-2-4-7-6-10/h2-5H2,1H3 |
| Smiles | CS(=O)(=O)CCCCN=C=S |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erysimum Perofskianum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Lepidium Draba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all