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41306-76-7 | 4-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)butanethioamide
CAS No: 41306-76-7 Catalog No: AG00VUMI MDL No:MFCD09949271
Product Description
Catalog Number:
AG00VUMI
Chemical Name:
4-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)butanethioamide
CAS Number:
41306-76-7
Molecular Formula:
C12H12N2O2S
Molecular Weight:
248.3009
MDL Number:
MFCD09949271
IUPAC Name:
4-(1,3-dioxoisoindol-2-yl)butanethioamide
InChI:
InChI=1S/C12H12N2O2S/c13-10(17)6-3-7-14-11(15)8-4-1-2-5-9(8)12(14)16/h1-2,4-5H,3,6-7H2,(H2,13,17)
InChI Key:
MAOSRRBZNPOFSB-UHFFFAOYSA-N
SMILES:
NC(=S)CCCN1C(=O)c2c(C1=O)cccc2
Properties
Complexity:
332
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
248.062g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
248.3g/mol
Monoisotopic Mass:
248.062g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
95.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3
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