Home Other Building Blocks 3-isothiocyanatobut-1-ene

3-isothiocyanatobut-1-ene

CAS No.:
2253-71-6
Catalog Number:
AG01B6FE
Molecular Formula:
C5H7NS
Molecular Weight:
113.1808
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Product Description
Catalog Number:
AG01B6FE
Chemical Name:
3-isothiocyanatobut-1-ene
CAS Number:
2253-71-6
Molecular Formula:
C5H7NS
Molecular Weight:
113.1808
MDL Number:
MFCD29981501
IUPAC Name:
3-isothiocyanatobut-1-ene
InChI:
InChI=1S/C5H7NS/c1-3-5(2)6-4-7/h3,5H,1H2,2H3
InChI Key:
BZLACDYSFVHYEZ-UHFFFAOYSA-N
SMILES:
CC(N=C=S)C=C
Properties
Complexity:
103  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
113.03g/mol
Formal Charge:
0
Heavy Atom Count:
7  
Hydrogen Bond Acceptor Count:
2  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
113.178g/mol
Monoisotopic Mass:
113.03g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
44.4A^2
Undefined Atom Stereocenter Count:
1  
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8  
Properties