(3R)-3-benzylsulfanyl-3-(3-methoxyphenyl)-2H-isoindol-1-one

C22H19NO2S — CID 132596352

IUPAC(3R)-3-benzylsulfanyl-3-(3-methoxyphenyl)-2H-isoindol-1-one
SMILESCOc1cccc([C@]2(SCc3ccccc3)NC(=O)c3ccccc32)c1
InChIInChI=1S/C22H19NO2S/c1-25-18-11-7-10-17(14-18)22(26-15-16-8-3-2-4-9-16)20-13-6-5-12-19(20)21(24)23-22/h2-14H,15H2,1H3,(H,23,24)/t22-/m1/s1
InChIKeyFTHODNBEQCOABU-JOCHJYFZSA-N
MW361.47 g/mol
LogP4.57
Rot. Bonds5

About (3R)-3-benzylsulfanyl-3-(3-methoxyphenyl)-2H-isoindol-1-one

(3R)-3-benzylsulfanyl-3-(3-methoxyphenyl)-2H-isoindol-1-one (PubChem CID 132596352) has the molecular formula C22H19NO2S and a molecular weight of 361.47 g/mol. Its IUPAC name is (3R)-3-benzylsulfanyl-3-(3-methoxyphenyl)-2H-isoindol-1-one.

Molecular Properties

Compound Name(3R)-3-benzylsulfanyl-3-(3-methoxyphenyl)-2H-isoindol-1-one
PubChem CID132596352
Molecular FormulaC22H19NO2S
Molecular Weight361.47 g/mol
Exact Mass361.11
IUPAC Name(3R)-3-benzylsulfanyl-3-(3-methoxyphenyl)-2H-isoindol-1-one
SMILESCOc1cccc([C@]2(SCc3ccccc3)NC(=O)c3ccccc32)c1
InChIInChI=1S/C22H19NO2S/c1-25-18-11-7-10-17(14-18)22(26-15-16-8-3-2-4-9-16)20-13-6-5-12-19(20)21(24)23-22/h2-14H,15H2,1H3,(H,23,24)/t22-/m1/s1
InChIKeyFTHODNBEQCOABU-JOCHJYFZSA-N
XLogP4.57
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-benzylsulfanyl-3-(3-methoxyphenyl)-2H-isoindol-1-one?
The IUPAC name of (3R)-3-benzylsulfanyl-3-(3-methoxyphenyl)-2H-isoindol-1-one (CID 132596352) is (3R)-3-benzylsulfanyl-3-(3-methoxyphenyl)-2H-isoindol-1-one.
What is the SMILES notation for (3R)-3-benzylsulfanyl-3-(3-methoxyphenyl)-2H-isoindol-1-one?
The canonical SMILES for (3R)-3-benzylsulfanyl-3-(3-methoxyphenyl)-2H-isoindol-1-one is COc1cccc([C@]2(SCc3ccccc3)NC(=O)c3ccccc32)c1.
What is the InChIKey of (3R)-3-benzylsulfanyl-3-(3-methoxyphenyl)-2H-isoindol-1-one?
The InChIKey is FTHODNBEQCOABU-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H19NO2S/c1-25-18-11-7-10-17(14-18)22(26-15-16-8-3-2-4-9-16)20-13-6-5-12-19(20)21(24)23-22/h2-14H,15H2,1H3,(H,23,24)/t22-/m1/s1.
What are the key properties of (3R)-3-benzylsulfanyl-3-(3-methoxyphenyl)-2H-isoindol-1-one?
(3R)-3-benzylsulfanyl-3-(3-methoxyphenyl)-2H-isoindol-1-one has a molecular weight of 361.47 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-benzylsulfanyl-3-(3-methoxyphenyl)-2H-isoindol-1-one is sourced from PubChem (CID 132596352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).