(3R)-3-(2-hydroxyethylsulfanyl)-3-phenyl-2H-isoindol-1-one

C16H15NO2S — CID 135031250

IUPAC(3R)-3-(2-hydroxyethylsulfanyl)-3-phenyl-2H-isoindol-1-one
SMILESO=C1N[C@@](SCCO)(c2ccccc2)c2ccccc21
InChIInChI=1S/C16H15NO2S/c18-10-11-20-16(12-6-2-1-3-7-12)14-9-5-4-8-13(14)15(19)17-16/h1-9,18H,10-11H2,(H,17,19)/t16-/m1/s1
InChIKeySVWGIEFITJGPNY-MRXNPFEDSA-N
MW285.37 g/mol
LogP2.36
Rot. Bonds4

About (3R)-3-(2-hydroxyethylsulfanyl)-3-phenyl-2H-isoindol-1-one

(3R)-3-(2-hydroxyethylsulfanyl)-3-phenyl-2H-isoindol-1-one (PubChem CID 135031250) has the molecular formula C16H15NO2S and a molecular weight of 285.37 g/mol. Its IUPAC name is (3R)-3-(2-hydroxyethylsulfanyl)-3-phenyl-2H-isoindol-1-one.

Molecular Properties

Compound Name(3R)-3-(2-hydroxyethylsulfanyl)-3-phenyl-2H-isoindol-1-one
PubChem CID135031250
Molecular FormulaC16H15NO2S
Molecular Weight285.37 g/mol
Exact Mass285.08
IUPAC Name(3R)-3-(2-hydroxyethylsulfanyl)-3-phenyl-2H-isoindol-1-one
SMILESO=C1N[C@@](SCCO)(c2ccccc2)c2ccccc21
InChIInChI=1S/C16H15NO2S/c18-10-11-20-16(12-6-2-1-3-7-12)14-9-5-4-8-13(14)15(19)17-16/h1-9,18H,10-11H2,(H,17,19)/t16-/m1/s1
InChIKeySVWGIEFITJGPNY-MRXNPFEDSA-N
XLogP2.36
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2-hydroxyethylsulfanyl)-3-phenyl-2H-isoindol-1-one?
The IUPAC name of (3R)-3-(2-hydroxyethylsulfanyl)-3-phenyl-2H-isoindol-1-one (CID 135031250) is (3R)-3-(2-hydroxyethylsulfanyl)-3-phenyl-2H-isoindol-1-one.
What is the SMILES notation for (3R)-3-(2-hydroxyethylsulfanyl)-3-phenyl-2H-isoindol-1-one?
The canonical SMILES for (3R)-3-(2-hydroxyethylsulfanyl)-3-phenyl-2H-isoindol-1-one is O=C1N[C@@](SCCO)(c2ccccc2)c2ccccc21.
What is the InChIKey of (3R)-3-(2-hydroxyethylsulfanyl)-3-phenyl-2H-isoindol-1-one?
The InChIKey is SVWGIEFITJGPNY-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H15NO2S/c18-10-11-20-16(12-6-2-1-3-7-12)14-9-5-4-8-13(14)15(19)17-16/h1-9,18H,10-11H2,(H,17,19)/t16-/m1/s1.
What are the key properties of (3R)-3-(2-hydroxyethylsulfanyl)-3-phenyl-2H-isoindol-1-one?
(3R)-3-(2-hydroxyethylsulfanyl)-3-phenyl-2H-isoindol-1-one has a molecular weight of 285.37 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2-hydroxyethylsulfanyl)-3-phenyl-2H-isoindol-1-one is sourced from PubChem (CID 135031250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).