5-(2-methoxy-1,3-dithian-2-yl)-1-phenylmethoxypyrrolidin-2-one

C16H21NO3S2 — CID 102136144

IUPAC5-(2-methoxy-1,3-dithian-2-yl)-1-phenylmethoxypyrrolidin-2-one
SMILESCOC1(C2CCC(=O)N2OCc2ccccc2)SCCCS1
InChIInChI=1S/C16H21NO3S2/c1-19-16(21-10-5-11-22-16)14-8-9-15(18)17(14)20-12-13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-12H2,1H3
InChIKeyWLJFRIRYKKUVNR-UHFFFAOYSA-N
MW339.48 g/mol
LogP3.28
Rot. Bonds5

About 5-(2-methoxy-1,3-dithian-2-yl)-1-phenylmethoxypyrrolidin-2-one

5-(2-methoxy-1,3-dithian-2-yl)-1-phenylmethoxypyrrolidin-2-one (PubChem CID 102136144) has the molecular formula C16H21NO3S2 and a molecular weight of 339.48 g/mol. Its IUPAC name is 5-(2-methoxy-1,3-dithian-2-yl)-1-phenylmethoxypyrrolidin-2-one.

Molecular Properties

Compound Name5-(2-methoxy-1,3-dithian-2-yl)-1-phenylmethoxypyrrolidin-2-one
PubChem CID102136144
Molecular FormulaC16H21NO3S2
Molecular Weight339.48 g/mol
Exact Mass339.10
IUPAC Name5-(2-methoxy-1,3-dithian-2-yl)-1-phenylmethoxypyrrolidin-2-one
SMILESCOC1(C2CCC(=O)N2OCc2ccccc2)SCCCS1
InChIInChI=1S/C16H21NO3S2/c1-19-16(21-10-5-11-22-16)14-8-9-15(18)17(14)20-12-13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-12H2,1H3
InChIKeyWLJFRIRYKKUVNR-UHFFFAOYSA-N
XLogP3.28
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxy-1,3-dithian-2-yl)-1-phenylmethoxypyrrolidin-2-one?
The IUPAC name of 5-(2-methoxy-1,3-dithian-2-yl)-1-phenylmethoxypyrrolidin-2-one (CID 102136144) is 5-(2-methoxy-1,3-dithian-2-yl)-1-phenylmethoxypyrrolidin-2-one.
What is the SMILES notation for 5-(2-methoxy-1,3-dithian-2-yl)-1-phenylmethoxypyrrolidin-2-one?
The canonical SMILES for 5-(2-methoxy-1,3-dithian-2-yl)-1-phenylmethoxypyrrolidin-2-one is COC1(C2CCC(=O)N2OCc2ccccc2)SCCCS1.
What is the InChIKey of 5-(2-methoxy-1,3-dithian-2-yl)-1-phenylmethoxypyrrolidin-2-one?
The InChIKey is WLJFRIRYKKUVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S2/c1-19-16(21-10-5-11-22-16)14-8-9-15(18)17(14)20-12-13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-12H2,1H3.
What are the key properties of 5-(2-methoxy-1,3-dithian-2-yl)-1-phenylmethoxypyrrolidin-2-one?
5-(2-methoxy-1,3-dithian-2-yl)-1-phenylmethoxypyrrolidin-2-one has a molecular weight of 339.48 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxy-1,3-dithian-2-yl)-1-phenylmethoxypyrrolidin-2-one is sourced from PubChem (CID 102136144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).