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821783-52-2 | Carbonothioic acid, compd. with 2-methylbenzenamine (1:1)
CAS No: 821783-52-2 Catalog No: AG005IPO MDL No:
Product Description
Catalog Number:
AG005IPO
Chemical Name:
Carbonothioic acid, compd. with 2-methylbenzenamine (1:1)
CAS Number:
821783-52-2
Molecular Formula:
C8H11NO2S
Molecular Weight:
185.2434
IUPAC Name:
carbonothioic O,S-acid;2-methylaniline
InChI:
InChI=1S/C7H9N.CH2O2S/c1-6-4-2-3-5-7(6)8;2-1(3)4/h2-5H,8H2,1H3;4H,(H,2,3)
InChI Key:
JSHLTXZFTBWSIV-UHFFFAOYSA-N
SMILES:
Cc1ccccc1N.OC(=S)O
Properties
Complexity:
104
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
185.051g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
185.241g/mol
Monoisotopic Mass:
185.051g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
64.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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