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4650-60-6 | 2-FURFURYL ISOTHIOCYANATE
CAS No: 4650-60-6 Catalog No: AG003HCM MDL No:MFCD00014112
Product Description
Catalog Number:
AG003HCM
Chemical Name:
2-FURFURYL ISOTHIOCYANATE
CAS Number:
4650-60-6
Molecular Formula:
C6H5NOS
Molecular Weight:
139.1750
MDL Number:
MFCD00014112
IUPAC Name:
2-(isothiocyanatomethyl)furan
InChI:
InChI=1S/C6H5NOS/c9-5-7-4-6-2-1-3-8-6/h1-3H,4H2
InChI Key:
ICXYINJACKJQQV-UHFFFAOYSA-N
SMILES:
S=C=NCc1ccco1
EC Number:
225-079-0
Properties
Complexity:
131
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
139.009g/mol
Formal Charge:
0
Heavy Atom Count:
9
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
139.172g/mol
Monoisotopic Mass:
139.009g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
57.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
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