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113574-80-4 | Acetyl isothiocyanate, 2-methoxy-
CAS No: 113574-80-4 Catalog No: AG00091H MDL No:
Product Description
Catalog Number:
AG00091H
Chemical Name:
Acetyl isothiocyanate, 2-methoxy-
CAS Number:
113574-80-4
Molecular Formula:
C4H5NO2S
Molecular Weight:
131.1530
IUPAC Name:
2-methoxyacetyl isothiocyanate
InChI:
InChI=1S/C4H5NO2S/c1-7-2-4(6)5-3-8/h2H2,1H3
InChI Key:
SULPRORDFCXMAO-UHFFFAOYSA-N
SMILES:
COCC(=O)N=C=S
Properties
Complexity:
128
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
131.004g/mol
Formal Charge:
0
Heavy Atom Count:
8
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
131.149g/mol
Monoisotopic Mass:
131.004g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
70.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
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