200,000+ products from a single source!
sales@angenechem.com
Home > Nitro Compounds > 69603-72-1
69603-72-1 | 2,4,6-trinitrophenol- 3-(1-oxidopyridin-4-yl)propane-1-thiol(1:1)
CAS No: 69603-72-1 Catalog No: AG005K27 MDL No:
Product Description
Catalog Number:
AG005K27
Chemical Name:
2,4,6-trinitrophenol- 3-(1-oxidopyridin-4-yl)propane-1-thiol(1:1)
CAS Number:
69603-72-1
Molecular Formula:
C14H14N4O8S
Molecular Weight:
398.3480
IUPAC Name:
3-(1-oxidopyridin-1-ium-4-yl)propane-1-thiol;2,4,6-trinitrophenol
InChI:
InChI=1S/C8H11NOS.C6H3N3O7/c10-9-5-3-8(4-6-9)2-1-7-11;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h3-6,11H,1-2,7H2;1-2,10H
InChI Key:
OEMSTJNAKKOLHW-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])O.SCCCc1cc[n+](cc1)[O-]
NSC Number:
111275
Properties
Complexity:
394
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
398.053g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
398.346g/mol
Monoisotopic Mass:
398.053g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
184A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
Related Products
Featured Products
© 2019 Angene International Limited. All rights Reserved.