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81870-75-9 | Thiocyanic acid, (methylthio)benzothiazolyl ester
CAS No: 81870-75-9 Catalog No: AG008LAI MDL No:
Product Description
Catalog Number:
AG008LAI
Chemical Name:
Thiocyanic acid, (methylthio)benzothiazolyl ester
CAS Number:
81870-75-9
Molecular Formula:
C9H6N2S3
Molecular Weight:
238.3523
IUPAC Name:
(4-methylsulfanyl-1,3-benzothiazol-2-yl) thiocyanate
InChI:
InChI=1S/C9H6N2S3/c1-12-6-3-2-4-7-8(6)11-9(14-7)13-5-10/h2-4H,1H3
InChI Key:
SBJZGOWTWGDAQD-UHFFFAOYSA-N
SMILES:
N#CSc1sc2c(n1)c(SC)ccc2
Properties
Complexity:
250
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
237.969g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
238.341g/mol
Monoisotopic Mass:
237.969g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
116A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
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