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18967-32-3 | Propanenitrile, 3-isothiocyanato-
CAS No: 18967-32-3 Catalog No: AG002DUU MDL No:
Product Description
Catalog Number:
AG002DUU
Chemical Name:
Propanenitrile, 3-isothiocyanato-
CAS Number:
18967-32-3
Molecular Formula:
C4H4N2S
Molecular Weight:
112.1530
IUPAC Name:
3-isothiocyanatopropanenitrile
InChI:
InChI=1S/C4H4N2S/c5-2-1-3-6-4-7/h1,3H2
InChI Key:
NLXGQEJKDMXLBG-UHFFFAOYSA-N
SMILES:
N#CCCN=C=S
Properties
Complexity:
126
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
112.01g/mol
Formal Charge:
0
Heavy Atom Count:
7
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
112.15g/mol
Monoisotopic Mass:
112.01g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
68.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3
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