200,000+ products from a single source!
sales@angenechem.com
850760-58-6 | Benzenecarbothioic acid, 4-cyano-, S-[2-(acetylamino)ethyl] ester
CAS No: 850760-58-6 Catalog No: AG004XO7 MDL No:
Product Description
Catalog Number:
AG004XO7
Chemical Name:
Benzenecarbothioic acid, 4-cyano-, S-[2-(acetylamino)ethyl] ester
CAS Number:
850760-58-6
Molecular Formula:
C12H12N2O2S
Molecular Weight:
248.3009
IUPAC Name:
S-(2-acetamidoethyl) 4-cyanobenzenecarbothioate
InChI:
InChI=1S/C12H12N2O2S/c1-9(15)14-6-7-17-12(16)11-4-2-10(8-13)3-5-11/h2-5H,6-7H2,1H3,(H,14,15)
InChI Key:
DJMNLIXWOFOYJG-UHFFFAOYSA-N
SMILES:
N#Cc1ccc(cc1)C(=O)SCCNC(=O)C
Properties
Complexity:
327
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
248.062g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
248.3g/mol
Monoisotopic Mass:
248.062g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
95.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3
Related Products
© 2019 Angene International Limited. All rights Reserved.