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1246471-39-5 | 2(3H)-Benzoxazolethione, 4-methoxy-
CAS No: 1246471-39-5 Catalog No: AG000MIN MDL No:MFCD17171374
Product Description
Catalog Number:
AG000MIN
Chemical Name:
2(3H)-Benzoxazolethione, 4-methoxy-
CAS Number:
1246471-39-5
Molecular Formula:
C8H7NO2S
Molecular Weight:
181.2117
MDL Number:
MFCD17171374
IUPAC Name:
4-methoxy-3H-1,3-benzoxazole-2-thione
InChI:
InChI=1S/C8H7NO2S/c1-10-5-3-2-4-6-7(5)9-8(12)11-6/h2-4H,1H3,(H,9,12)
InChI Key:
KNQYHNDFKVAMEI-UHFFFAOYSA-N
SMILES:
COc1cccc2c1[nH]c(=S)o2
Properties
Complexity:
198
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
181.02g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
181.209g/mol
Monoisotopic Mass:
181.02g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
62.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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