(2S) -2,6-Diisothiocyanato-Hexanoic Acid Ethyl Ester - CAS 92843-53-3
Catalog: |
BB067322 |
Product Name: |
(2S) -2,6-Diisothiocyanato-Hexanoic Acid Ethyl Ester |
CAS: |
92843-53-3 |
Synonyms: |
(S) -2,6-Diisothiocyanato-Hexanoic Acid Ethyl Ester |
IUPAC Name: | ethyl (2S)-2,6-diisothiocyanatohexanoate |
Description: | 2,6-Diisothiocyanato-Hexanoic Acid Ethyl Ester is a reagent used in the synthesis of compounds displaying cytotoxic, genotoxic and antimicrobial activity. |
Molecular Weight: | 258.36 |
Molecular Formula: | C10H14N2O2S2 |
Canonical SMILES: | CCOC(=O)C(CCCCN=C=S)N=C=S |
InChI: | InChI=1S/C10H14N2O2S2/c1-2-14-10(13)9(12-8-16)5-3-4-6-11-7-15/h9H,2-6H2,1H3/t9-/m0/s1 |
InChI Key: | QJXQTXCTKSKWGP-VIFPVBQESA-N |
Solubility: | Chloroform, Ethyl Acetate, Methanol |
Appearance: | Clear Pale Yellow Oil |
Storage: | 4°C, Hygroscopic |
References: | Horakova, K. et al. Biolog., 44, 637 (1989). |
Complexity: | 308 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 1 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 258.04967004 |
Formal Charge: | 0 |
Heavy Atom Count: | 16 |
Hydrogen Bond Acceptor Count: | 6 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 258.04967004 |
Rotatable Bond Count: | 9 |
Topological Polar Surface Area: | 115Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 4.5 |
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