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2-(3-methanesulfinylpropyl)isoindole-1,3-dione

2-(3-methanesulfinylpropyl)isoindole-1,3-dione

CAS: 98184-57-7

Formula: C12H13NO3S

SMILES: CS(=O)CCCN1C(=O)C2=CC=CC=C2C1=O

IUPAC: 2-(3-methanesulfinylpropyl)-2,3-dihydro-1H-isoindole-1,3-dione

InChI: InChI=1/C12H13NO3S/c1-17(16)8-4-7-13-11(14)9-5-2-3-6-10(9)12(13)15/h2-3,5-6H,4,7-8H2,1H3

Composition: C (57.35%), H (5.21%), N (5.57%), O (19.10%), S (12.76%)

Molar Mass: 251.3

Atom Count: 30

Heavy Atom Count: 17

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 1
Exact Mass 251.061614457
Formal Charge 0
FSP3 0.33
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 3
Hydrogen Bond Donor Count 0
InChIKey QJITYADDXCAAHQ-UHFFFAOYNA-N
Lipinski's Rule of Five 1
Molar Refractivity 67.81
Topological Polar Surface Area 54.45
Polarizability 25.14
Ring Count 2
Rotatable Bond Count 4

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