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88511-34-6 | 3-Buten-2-one,4-isothiocyanato-
CAS No: 88511-34-6 Catalog No: AG0048KA MDL No:
Product Description
Catalog Number:
AG0048KA
Chemical Name:
3-Buten-2-one,4-isothiocyanato-
CAS Number:
88511-34-6
Molecular Formula:
C5H5NOS
Molecular Weight:
127.1643
IUPAC Name:
4-isothiocyanatobut-3-en-2-one
InChI:
InChI=1S/C5H5NOS/c1-5(7)2-3-6-4-8/h2-3H,1H3
InChI Key:
FGPIRSYXHXKMHD-UHFFFAOYSA-N
SMILES:
CC(=O)C=CN=C=S
Properties
Complexity:
156
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
127.009g/mol
Formal Charge:
0
Heavy Atom Count:
8
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
127.161g/mol
Monoisotopic Mass:
127.009g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
61.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
1.6
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