Home Aminos Benzoic acid, 4-(aminothioxomethyl)-, methyl ester

Benzoic acid, 4-(aminothioxomethyl)-, methyl ester

CAS No.:
80393-38-0
Catalog Number:
AG0053CP
Molecular Formula:
C9H9NO2S
Molecular Weight:
195.2383
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
Product Description
Catalog Number:
AG0053CP
Chemical Name:
Benzoic acid, 4-(aminothioxomethyl)-, methyl ester
CAS Number:
80393-38-0
Molecular Formula:
C9H9NO2S
Molecular Weight:
195.2383
MDL Number:
MFCD09759040
IUPAC Name:
methyl 4-carbamothioylbenzoate
InChI:
InChI=1S/C9H9NO2S/c1-12-9(11)7-4-2-6(3-5-7)8(10)13/h2-5H,1H3,(H2,10,13)
InChI Key:
FWQVHCUKDCCJSJ-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccc(cc1)C(=S)N
Properties
Complexity:
210  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
195.035g/mol
Formal Charge:
0
Heavy Atom Count:
13  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
195.236g/mol
Monoisotopic Mass:
195.035g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
84.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7  
Properties