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10561-30-5 | Ethanethioic acid,S-2-benzothiazolyl ester
CAS No: 10561-30-5 Catalog No: AG007VZZ MDL No:MFCD00656933
Product Description
Catalog Number:
AG007VZZ
Chemical Name:
Ethanethioic acid,S-2-benzothiazolyl ester
CAS Number:
10561-30-5
Molecular Formula:
C9H7NOS2
Molecular Weight:
209.2880
MDL Number:
MFCD00656933
IUPAC Name:
S-(1,3-benzothiazol-2-yl) ethanethioate
InChI:
InChI=1S/C9H7NOS2/c1-6(11)12-9-10-7-4-2-3-5-8(7)13-9/h2-5H,1H3
InChI Key:
QURYOQAUYILEOH-UHFFFAOYSA-N
SMILES:
CC(=O)Sc1nc2c(s1)cccc2
Properties
Complexity:
210
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
208.997g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
209.281g/mol
Monoisotopic Mass:
208.997g/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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