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131123-87-0 | Methanethioic acid, S-2-benzothiazolyl ester
CAS No: 131123-87-0 Catalog No: AG000VK6 MDL No:
Product Description
Catalog Number:
AG000VK6
Chemical Name:
Methanethioic acid, S-2-benzothiazolyl ester
CAS Number:
131123-87-0
Molecular Formula:
C8H5NOS2
Molecular Weight:
195.2614
IUPAC Name:
S-(1,3-benzothiazol-2-yl) methanethioate
InChI:
InChI=1S/C8H5NOS2/c10-5-11-8-9-6-3-1-2-4-7(6)12-8/h1-5H
InChI Key:
NDVPBWSNPLRAGV-UHFFFAOYSA-N
SMILES:
O=CSc1nc2c(s1)cccc2
Properties
Complexity:
176
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
194.981g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
195.254g/mol
Monoisotopic Mass:
194.981g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
83.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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