Home Other Building Blocks 4-isothiocyanatobutanoic acid

4-isothiocyanatobutanoic acid

CAS No.:
4374-71-4
Catalog Number:
AG01AD94
Molecular Formula:
C5H7NO2S
Molecular Weight:
145.1796
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Product Description
Catalog Number:
AG01AD94
Chemical Name:
4-isothiocyanatobutanoic acid
CAS Number:
4374-71-4
Molecular Formula:
C5H7NO2S
Molecular Weight:
145.1796
IUPAC Name:
4-isothiocyanatobutanoic acid
InChI:
InChI=1S/C5H7NO2S/c7-5(8)2-1-3-6-4-9/h1-3H2,(H,7,8)
InChI Key:
RYKZJWRREHJQMQ-UHFFFAOYSA-N
SMILES:
S=C=NCCCC(=O)O
Properties
Complexity:
140  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
145.02g/mol
Formal Charge:
0
Heavy Atom Count:
9  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
145.176g/mol
Monoisotopic Mass:
145.02g/mol
Rotatable Bond Count:
4  
Topological Polar Surface Area:
81.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5  
Literature
Title Journal
Sensitisation for cisplatin-induced apoptosis by isothiocyanate E-4IB leads to signalling pathways alterations. British journal of cancer 20061120
Properties