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138680-88-3 | 1-Propene, 1-isothiocyanato-, (E)- (9CI)
CAS No: 138680-88-3 Catalog No: AG0018ZJ MDL No:
Product Description
Catalog Number:
AG0018ZJ
Chemical Name:
1-Propene, 1-isothiocyanato-, (E)- (9CI)
CAS Number:
138680-88-3
Molecular Formula:
C4H5NS
Molecular Weight:
99.1542
IUPAC Name:
1-isothiocyanatoprop-1-ene
InChI:
InChI=1S/C4H5NS/c1-2-3-5-4-6/h2-3H,1H3
InChI Key:
RYEMDAZVNKCOHK-UHFFFAOYSA-N
SMILES:
C/C=C/N=C=S
Properties
Complexity:
89.7
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
99.014g/mol
Formal Charge:
0
Heavy Atom Count:
6
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
99.151g/mol
Monoisotopic Mass:
99.014g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
44.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
2.5
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