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80199-77-5 | Carbamothioic acid, [3-chloro-4-(phenylthio)phenyl]-, S-methyl ester
CAS No: 80199-77-5 Catalog No: AG0054DK MDL No:
Product Description
Catalog Number:
AG0054DK
Chemical Name:
Carbamothioic acid, [3-chloro-4-(phenylthio)phenyl]-, S-methyl ester
CAS Number:
80199-77-5
Molecular Formula:
C14H12ClNOS2
Molecular Weight:
309.8342
IUPAC Name:
S-methyl N-(3-chloro-4-phenylsulfanylphenyl)carbamothioate
InChI:
InChI=1S/C14H12ClNOS2/c1-18-14(17)16-10-7-8-13(12(15)9-10)19-11-5-3-2-4-6-11/h2-9H,1H3,(H,16,17)
InChI Key:
VCQPDRDWTASVSX-UHFFFAOYSA-N
SMILES:
CSC(=O)Nc1ccc(c(c1)Cl)Sc1ccccc1
Properties
Complexity:
297
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
309.005g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
309.826g/mol
Monoisotopic Mass:
309.005g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
79.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.7
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