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2060045-62-5 | tert-butyl N-[2-(4-iodo-2H-1,3,2-benzodithiazol-2-yl)ethyl]carbamate
CAS No: 2060045-62-5 Catalog No: AG01BVXG MDL No:MFCD30476554
Product Description
Catalog Number:
AG01BVXG
Chemical Name:
tert-butyl N-[2-(4-iodo-2H-1,3,2-benzodithiazol-2-yl)ethyl]carbamate
CAS Number:
2060045-62-5
Molecular Formula:
C13H17IN2O2S2
Molecular Weight:
424.3208
MDL Number:
MFCD30476554
IUPAC Name:
tert-butyl N-[2-(4-iodo-1,3,2-benzodithiazol-2-yl)ethyl]carbamate
InChI:
InChI=1S/C13H17IN2O2S2/c1-13(2,3)18-12(17)15-7-8-16-19-10-6-4-5-9(14)11(10)20-16/h4-6H,7-8H2,1-3H3,(H,15,17)
InChI Key:
PHVYFSNIJFCNDW-UHFFFAOYSA-N
SMILES:
O=C(OC(C)(C)C)NCCN1Sc2c(S1)cccc2I
Properties
Complexity:
352
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
423.978g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
424.315g/mol
Monoisotopic Mass:
423.978g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
92.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.7
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