Cheirolin
PubChem CID: 10454
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| Compound Synonyms | Cheirolin, 505-34-0, Cheiroline, 1-Isothiocyanato-3-(methylsulfonyl)propane, 3-(Methylsulphonyl)propylisothiocyanate, 1-isothiocyanato-3-methylsulfonylpropane, BRN 1768925, UNII-8DA547512J, CHEIROLIN [MI], Propane, 1-isothiocyanato-3-(methylsulfonyl)-, 8DA547512J, ISOTHIOCYANIC ACID, 3-(METHYLSULFONYL)PROPYL ESTER, DTXSID00198517, 4-04-00-01664 (Beilstein Handbook Reference), 1-isothiocyanato-3-methanesulfonylpropane, SCHEMBL1688838, DTXCID60121008, 3-Methylsulfonylpropyl-isothiocyanat, AKOS011080243, 1-Isothiocyanato-3-methanesulphonylpropane, DB-021726, HY-117107, 1-Isothiocyanato-3-(methylsulfonyl)-propane, CS-0063741, G91279, Propane, 1-isothiocyanato-3-(methylsulfonyl)-(9CI), Q27270219 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Deep Smiles | S=C=NCCCS=O)=O)C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Sulfonyls |
| Classyfire Subclass | Sulfones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 221.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-isothiocyanato-3-methylsulfonylpropane |
| Veber Rule | True |
| Classyfire Superclass | Organosulfur compounds |
| Xlogp | 1.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H9NO2S2 |
| Inchi Key | ZSJGCHNCYSHQEU-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | cheirolin, cheiroline |
| Esol Class | Very soluble |
| Functional Groups | CN=C=S, CS(C)(=O)=O |
| Compound Name | Cheirolin |
| Exact Mass | 179.007 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 179.007 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 179.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C5H9NO2S2/c1-10(7,8)4-2-3-6-5-9/h2-4H2,1H3 |
| Smiles | CS(=O)(=O)CCCN=C=S |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Erysimum Asperum (Plant) Rel Props:Reference:ISBN:9788172361266 - 2. Outgoing r'ship
FOUND_INto/from Erysimum Cheiri (Plant) Rel Props:Reference:ISBN:9788172361266