3-phenyl-2-(2-phenylsulfanylethyl)-3H-isoindol-1-one

C22H19NOS — CID 86095463

IUPAC3-phenyl-2-(2-phenylsulfanylethyl)-3H-isoindol-1-one
SMILESO=C1c2ccccc2C(c2ccccc2)N1CCSc1ccccc1
InChIInChI=1S/C22H19NOS/c24-22-20-14-8-7-13-19(20)21(17-9-3-1-4-10-17)23(22)15-16-25-18-11-5-2-6-12-18/h1-14,21H,15-16H2
InChIKeySUGNANPOJZXMRP-UHFFFAOYSA-N
MW345.47 g/mol
LogP5.02
Rot. Bonds5

About 3-phenyl-2-(2-phenylsulfanylethyl)-3H-isoindol-1-one

3-phenyl-2-(2-phenylsulfanylethyl)-3H-isoindol-1-one (PubChem CID 86095463) has the molecular formula C22H19NOS and a molecular weight of 345.47 g/mol. Its IUPAC name is 3-phenyl-2-(2-phenylsulfanylethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name3-phenyl-2-(2-phenylsulfanylethyl)-3H-isoindol-1-one
PubChem CID86095463
Molecular FormulaC22H19NOS
Molecular Weight345.47 g/mol
Exact Mass345.12
IUPAC Name3-phenyl-2-(2-phenylsulfanylethyl)-3H-isoindol-1-one
SMILESO=C1c2ccccc2C(c2ccccc2)N1CCSc1ccccc1
InChIInChI=1S/C22H19NOS/c24-22-20-14-8-7-13-19(20)21(17-9-3-1-4-10-17)23(22)15-16-25-18-11-5-2-6-12-18/h1-14,21H,15-16H2
InChIKeySUGNANPOJZXMRP-UHFFFAOYSA-N
XLogP5.02
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.47
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-chlorophenyl)-2-(2-phenylethyl)-3H-isoindol-1-one
CID 70328600
2-[(4-nitrophenyl)methyl]-3-phenyl-3H-isoindol-1-one
CID 118601687
(3R)-2-[(1S)-2-hydroxy-1-phenylethyl]-3-phenyl-3H-isoindol-1-one
CID 15422849
2-benzyl-5-chloro-3-phenyl-3H-isoindol-1-one
CID 132543851
2-[2-[2-(diethylamino)ethyl]-3-oxo-1H-isoindol-1-yl]benzoic acid
CID 14502055
(3R,4R)-4-hydroxy-2-(2-methoxyethyl)-3-phenyl-3,4-dihydroisoquinolin-1-one
CID 139206283
(3R)-2-benzyl-3-(1,2-dimethylindol-3-yl)-3H-isoindol-1-one
CID 41031701
7-chloro-1-(2-phenylsulfanylethyl)indole-2,3-dione
CID 79227870
1-methyl-3-(2-phenylsulfanylethyl)imidazolidin-2-one
CID 79349024
3-(4-fluorophenyl)-2-methyl-3H-isoindol-1-one
CID 132524924
2-[2-(diethylamino)ethyl]-3-[2-(methylamino)phenyl]-3H-isoindol-1-one
CID 3088027
1-(2-phenylsulfanylethyl)azepane-2,7-dione
CID 112731273

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-(2-phenylsulfanylethyl)-3H-isoindol-1-one?
The IUPAC name of 3-phenyl-2-(2-phenylsulfanylethyl)-3H-isoindol-1-one (CID 86095463) is 3-phenyl-2-(2-phenylsulfanylethyl)-3H-isoindol-1-one.
What is the SMILES notation for 3-phenyl-2-(2-phenylsulfanylethyl)-3H-isoindol-1-one?
The canonical SMILES for 3-phenyl-2-(2-phenylsulfanylethyl)-3H-isoindol-1-one is O=C1c2ccccc2C(c2ccccc2)N1CCSc1ccccc1.
What is the InChIKey of 3-phenyl-2-(2-phenylsulfanylethyl)-3H-isoindol-1-one?
The InChIKey is SUGNANPOJZXMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NOS/c24-22-20-14-8-7-13-19(20)21(17-9-3-1-4-10-17)23(22)15-16-25-18-11-5-2-6-12-18/h1-14,21H,15-16H2.
What are the key properties of 3-phenyl-2-(2-phenylsulfanylethyl)-3H-isoindol-1-one?
3-phenyl-2-(2-phenylsulfanylethyl)-3H-isoindol-1-one has a molecular weight of 345.47 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-(2-phenylsulfanylethyl)-3H-isoindol-1-one is sourced from PubChem (CID 86095463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).