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4650-60-6,MFCD00014112
Catalog No.:AA003H9U
4650-60-6 | 2-FURFURYL ISOTHIOCYANATE
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Technical Information
Catalog Number:
AA003H9U
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
Computed 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  

Synonyms
 
Furfuryl isothiocyanate 
2-(Isothiocyanatomethyl)furan 
furfurylisothiocyanate 
furylmethylisothiocyanate 
AC1Q7EXA 
AC1L2V3U 
7-Bromo-quinolin-2-ylamine 
SCHEMBL835383 
2-(Isothiocyanatomethyl)furan # 
TOS-BB-1119 
HMS1782B20 
ALBB-013134 
4650-60-6 
ZINC2146625 
EINECS 225-079-0 
4029AE 
BBL009998 
SBB017397 
STK397324 
2-furfuryl isothiocyanate, AldrichCPR 
AKOS000212137 
MCULE-6224898724 
CJ-32970 
2-furylmethyl isothiocyanate 
PS-10315 
SC-93899 
ST078380 
FT-0626574 
R1277 
A11814 
2-Furfuryl isothiocyanate 33% (w/v) in Chloroform 
I09-2838 
F1915-0017 
2-Furfuryl isothiocyanate 
2-isothiocyanatomethyl-furan 
7-bromoquinolin-2-amine 
C6H5NOS 
2-FURFURylisoTHIOCYANATE 
2-Tetrahydrofurfuryl isothiocyanate 
CID78380 
AR-1J1055 
36810-87-4 
4965-36-0 
71189-15-6 
Furan, 2-(isothiocyanatomethyl)- 
2-furanylmethyl isothiocyanate 
ICXYINJACKJQQV-UHFFFAOYSA-N 
MFCD00014112 
2-furylmethanisothiocyanate 
Literature

Title: Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis.

Journal: Bioorganic & medicinal chemistry letters 20101101

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