(3R)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)sulfanyl-2H-isoindol-1-one

C21H16FNO2S — CID 138972555

IUPAC(3R)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)sulfanyl-2H-isoindol-1-one
SMILESCOc1ccc(S[C@@]2(c3ccc(F)cc3)NC(=O)c3ccccc32)cc1
InChIInChI=1S/C21H16FNO2S/c1-25-16-10-12-17(13-11-16)26-21(14-6-8-15(22)9-7-14)19-5-3-2-4-18(19)20(24)23-21/h2-13H,1H3,(H,23,24)/t21-/m1/s1
InChIKeyRAZYOAMUQZPHEC-OAQYLSRUSA-N
MW365.43 g/mol
LogP4.57
Rot. Bonds4

About (3R)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)sulfanyl-2H-isoindol-1-one

(3R)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)sulfanyl-2H-isoindol-1-one (PubChem CID 138972555) has the molecular formula C21H16FNO2S and a molecular weight of 365.43 g/mol. Its IUPAC name is (3R)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)sulfanyl-2H-isoindol-1-one.

Molecular Properties

Compound Name(3R)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)sulfanyl-2H-isoindol-1-one
PubChem CID138972555
Molecular FormulaC21H16FNO2S
Molecular Weight365.43 g/mol
Exact Mass365.09
IUPAC Name(3R)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)sulfanyl-2H-isoindol-1-one
SMILESCOc1ccc(S[C@@]2(c3ccc(F)cc3)NC(=O)c3ccccc32)cc1
InChIInChI=1S/C21H16FNO2S/c1-25-16-10-12-17(13-11-16)26-21(14-6-8-15(22)9-7-14)19-5-3-2-4-18(19)20(24)23-21/h2-13H,1H3,(H,23,24)/t21-/m1/s1
InChIKeyRAZYOAMUQZPHEC-OAQYLSRUSA-N
XLogP4.57
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
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-(4-fluorophenyl)-3-(4-methoxyphenyl)sulfanyl-2H-isoindol-1-one?
The IUPAC name of (3R)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)sulfanyl-2H-isoindol-1-one (CID 138972555) is (3R)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)sulfanyl-2H-isoindol-1-one.
What is the SMILES notation for (3R)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)sulfanyl-2H-isoindol-1-one?
The canonical SMILES for (3R)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)sulfanyl-2H-isoindol-1-one is COc1ccc(S[C@@]2(c3ccc(F)cc3)NC(=O)c3ccccc32)cc1.
What is the InChIKey of (3R)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)sulfanyl-2H-isoindol-1-one?
The InChIKey is RAZYOAMUQZPHEC-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H16FNO2S/c1-25-16-10-12-17(13-11-16)26-21(14-6-8-15(22)9-7-14)19-5-3-2-4-18(19)20(24)23-21/h2-13H,1H3,(H,23,24)/t21-/m1/s1.
What are the key properties of (3R)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)sulfanyl-2H-isoindol-1-one?
(3R)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)sulfanyl-2H-isoindol-1-one has a molecular weight of 365.43 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)sulfanyl-2H-isoindol-1-one is sourced from PubChem (CID 138972555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).