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29416-87-3 | Carbamothioic acid, methyl-, S-(3-methylphenyl) ester (9CI)
CAS No: 29416-87-3 Catalog No: AG002YAA MDL No:
Product Description
Catalog Number:
AG002YAA
Chemical Name:
Carbamothioic acid, methyl-, S-(3-methylphenyl) ester (9CI)
CAS Number:
29416-87-3
Molecular Formula:
C9H11NOS
Molecular Weight:
181.2547
IUPAC Name:
S-(3-methylphenyl) N-methylcarbamothioate
InChI:
InChI=1S/C9H11NOS/c1-7-4-3-5-8(6-7)12-9(11)10-2/h3-6H,1-2H3,(H,10,11)
InChI Key:
KVOXNXAVDOGXRK-UHFFFAOYSA-N
SMILES:
CNC(=O)Sc1cccc(c1)C
NSC Number:
36627
Properties
Complexity:
161
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
181.056g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
181.253g/mol
Monoisotopic Mass:
181.056g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
54.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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