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76855-05-5 | 1-Butene, 3-chloro-1-isothiocyanato-
CAS No: 76855-05-5 Catalog No: AG005HJE MDL No:
Product Description
Catalog Number:
AG005HJE
Chemical Name:
1-Butene, 3-chloro-1-isothiocyanato-
CAS Number:
76855-05-5
Molecular Formula:
C5H6ClNS
Molecular Weight:
147.6258
IUPAC Name:
3-chloro-1-isothiocyanatobut-1-ene
InChI:
InChI=1S/C5H6ClNS/c1-5(6)2-3-7-4-8/h2-3,5H,1H3
InChI Key:
DAKBZDVRBLRZJG-UHFFFAOYSA-N
SMILES:
CC(C=CN=C=S)Cl
Properties
Complexity:
126
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
146.991g/mol
Formal Charge:
0
Heavy Atom Count:
8
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
147.62g/mol
Monoisotopic Mass:
146.991g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
44.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
1
XLogP3:
2.9
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