(2-Thienylthio)acetonitrile - CAS 26031-45-8
Catalog: |
BB076800 |
Product Name: |
(2-Thienylthio)acetonitrile |
CAS: |
26031-45-8 |
Synonyms: |
(2-Thienylthio)acetonitrile; 2-(2-Thienylthio)acetonitrile |
IUPAC Name: | 2-thiophen-2-ylsulfanylacetonitrile |
Description: | (2-Thienylthio)acetonitrile is an intermediate in the synthesis of possible class II human histone deacetylase inhibitor. |
Molecular Weight: | 155.24 |
Molecular Formula: | C6H5NS2 |
Canonical SMILES: | C1=CSC(=C1)SCC#N |
InChI: | InChI=1S/C6H5NS2/c7-3-5-9-6-2-1-4-8-6/h1-2,4H,5H2 |
InChI Key: | VWQZUPDUGIISLF-UHFFFAOYSA-N |
Solubility: | Chloroform, DCM, DMSO |
Appearance: | Yellow Liquid |
References: | Anderson, M. O., et al: J. Med. Chem., 55, 5942 (2012). |
Complexity: | 126 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 154.98634151 |
Formal Charge: | 0 |
Heavy Atom Count: | 9 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 154.98634151 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 77.3Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.2 |
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