1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-sulfanylpyrrolidin-2-one

C13H15NO3S — CID 168709473

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-sulfanylpyrrolidin-2-one
SMILESO=C1CC(S)CN1Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C13H15NO3S/c15-13-6-10(18)8-14(13)7-9-1-2-11-12(5-9)17-4-3-16-11/h1-2,5,10,18H,3-4,6-8H2
InChIKeyXBVQNONRVXVRCH-UHFFFAOYSA-N
MW265.33 g/mol
LogP1.49
Rot. Bonds2

About 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-sulfanylpyrrolidin-2-one

1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-sulfanylpyrrolidin-2-one (PubChem CID 168709473) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-sulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-sulfanylpyrrolidin-2-one
PubChem CID168709473
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-sulfanylpyrrolidin-2-one
SMILESO=C1CC(S)CN1Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C13H15NO3S/c15-13-6-10(18)8-14(13)7-9-1-2-11-12(5-9)17-4-3-16-11/h1-2,5,10,18H,3-4,6-8H2
InChIKeyXBVQNONRVXVRCH-UHFFFAOYSA-N
XLogP1.49
TPSA38.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663160
1-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidine-3-carbaldehyde
CID 142573811
1-[[3-(hydroxymethyl)phenyl]methyl]-4-sulfanylpyrrolidin-2-one
CID 168709549
1-[(4-tert-butylphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 168708017
3-[(2-oxo-4-sulfanylpyrrolidin-1-yl)methyl]benzonitrile
CID 168709546
S-[1-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706148
1-[(3-methoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 168708642
1-[(6-chloro-3-pyridinyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 168709493
(4R)-1-[(4-phenoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 12043885
4-(bromomethyl)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyrrolidin-2-one
CID 168505067
1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-ethynylpyrrolidin-2-one
CID 168501746
1-[[4-(3,4-difluorophenoxy)phenyl]methyl]-4-sulfanylpyrrolidin-2-one
CID 22292884

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-sulfanylpyrrolidin-2-one?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-sulfanylpyrrolidin-2-one (CID 168709473) is 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-sulfanylpyrrolidin-2-one.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-sulfanylpyrrolidin-2-one?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-sulfanylpyrrolidin-2-one is O=C1CC(S)CN1Cc1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-sulfanylpyrrolidin-2-one?
The InChIKey is XBVQNONRVXVRCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S/c15-13-6-10(18)8-14(13)7-9-1-2-11-12(5-9)17-4-3-16-11/h1-2,5,10,18H,3-4,6-8H2.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-sulfanylpyrrolidin-2-one?
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-sulfanylpyrrolidin-2-one has a molecular weight of 265.33 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-sulfanylpyrrolidin-2-one is sourced from PubChem (CID 168709473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).