1,1-Bis(methylthio)-2-nitroethylene - CAS 13623-94-4
Catalog: |
BB008320 |
Product Name: |
1,1-Bis(methylthio)-2-nitroethylene |
CAS: |
13623-94-4 |
Synonyms: |
1,1-bis(methylsulfanyl)-2-nitroethene |
IUPAC Name: | 1,1-bis(methylsulfanyl)-2-nitroethene |
Description: | 1,1-Bis(methylthio)-2-nitroethylene (CAS# 13623-94-4) is a synthetic intermediate as well as an impurity of the ulcerostatic agent, Ranitidine (R120000). |
Molecular Weight: | 165.23 |
Molecular Formula: | C4H7NO2S2 |
Canonical SMILES: | CSC(=C[N+](=O)[O-])SC |
InChI: | InChI=1S/C4H7NO2S2/c1-8-4(9-2)3-5(6)7/h3H,1-2H3 |
InChI Key: | NXGHEDHQXXXTTP-UHFFFAOYSA-N |
Boiling Point: | 248.6 °C at 760 mmHg |
Density: | 1.283 g/cm3 |
Appearance: | Yellow powder |
MDL: | MFCD00010443 |
LogP: | 2.31120 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
WO-2021177343-A1 | Method for releasing compound | 20200304 |
WO-2021055849-A1 | Headgroup lipid compounds and compositions for intracellular delivery of therapeutic agents | 20190919 |
US-2020247812-A1 | Heterocyclic compounds and methods of use | 20180710 |
WO-2020006016-A1 | Naphthyridinone compounds useful as t cell activators | 20180627 |
AU-2019291792-A1 | Naphthyridinone compounds useful as T cell activators | 20180627 |
PMID | Publication Date | Title | Journal |
15903338 | 20050527 | Nitroketene acetal chemistry. 3. Facile synthesis of nitroacetic acid triarylmethyl ortho esters from 1,1-di(methylsulfanyl)-2-nitroethylene | The Journal of organic chemistry |
Complexity: | 123 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 164.99182081 |
Formal Charge: | 0 |
Heavy Atom Count: | 9 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 164.99182081 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 96.4 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.6 |
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