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199172-85-5 | Carbamic acid, propyl-, 3-(3-oxo-1,2-benzisothiazol-2(3H)-yl)propyl ester (9CI)
CAS No: 199172-85-5 Catalog No: AG002BY3 MDL No:
Product Description
Catalog Number:
AG002BY3
Chemical Name:
Carbamic acid, propyl-, 3-(3-oxo-1,2-benzisothiazol-2(3H)-yl)propyl ester (9CI)
CAS Number:
199172-85-5
Molecular Formula:
C14H18N2O3S
Molecular Weight:
294.3693
IUPAC Name:
3-(3-oxo-1,2-benzothiazol-2-yl)propyl N-propylcarbamate
InChI:
InChI=1S/C14H18N2O3S/c1-2-8-15-14(18)19-10-5-9-16-13(17)11-6-3-4-7-12(11)20-16/h3-4,6-7H,2,5,8-10H2,1H3,(H,15,18)
InChI Key:
GDDSSUFLORDCHW-UHFFFAOYSA-N
SMILES:
CCCNC(=O)OCCCn1sc2c(c1=O)cccc2
Properties
Complexity:
351
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
294.104g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
294.369g/mol
Monoisotopic Mass:
294.104g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
83.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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