Home Other Building Blocks 7-isothiocyanato-3,4-dihydro-2H-1,5-benzodioxepine

7-isothiocyanato-3,4-dihydro-2H-1,5-benzodioxepine

CAS No.:
1019442-90-0
Catalog Number:
AG01A9YF
Molecular Formula:
C10H9NO2S
Molecular Weight:
207.2490
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Product Description
Catalog Number:
AG01A9YF
Chemical Name:
7-isothiocyanato-3,4-dihydro-2H-1,5-benzodioxepine
CAS Number:
1019442-90-0
Molecular Formula:
C10H9NO2S
Molecular Weight:
207.2490
MDL Number:
MFCD11131105
IUPAC Name:
7-isothiocyanato-3,4-dihydro-2H-1,5-benzodioxepine
InChI:
InChI=1S/C10H9NO2S/c14-7-11-8-2-3-9-10(6-8)13-5-1-4-12-9/h2-3,6H,1,4-5H2
InChI Key:
ANICTJCZERDZGN-UHFFFAOYSA-N
SMILES:
S=C=Nc1ccc2c(c1)OCCCO2
Properties
Complexity:
240  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
207.035g/mol
Formal Charge:
0
Heavy Atom Count:
14  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
207.247g/mol
Monoisotopic Mass:
207.035g/mol
Rotatable Bond Count:
1  
Topological Polar Surface Area:
62.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2  
Properties