1-[(2,3-dimethoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one

C13H17NO3S — CID 168708609

IUPAC1-[(2,3-dimethoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one
SMILESCOc1cccc(CN2CC(S)CC2=O)c1OC
InChIInChI=1S/C13H17NO3S/c1-16-11-5-3-4-9(13(11)17-2)7-14-8-10(18)6-12(14)15/h3-5,10,18H,6-8H2,1-2H3
InChIKeyZWYQDQPNYJDLBC-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.73
Rot. Bonds4

About 1-[(2,3-dimethoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one

1-[(2,3-dimethoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one (PubChem CID 168708609) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 1-[(2,3-dimethoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[(2,3-dimethoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one
PubChem CID168708609
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name1-[(2,3-dimethoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one
SMILESCOc1cccc(CN2CC(S)CC2=O)c1OC
InChIInChI=1S/C13H17NO3S/c1-16-11-5-3-4-9(13(11)17-2)7-14-8-10(18)6-12(14)15/h3-5,10,18H,6-8H2,1-2H3
InChIKeyZWYQDQPNYJDLBC-UHFFFAOYSA-N
XLogP1.73
TPSA38.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.73
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-[(2-ethoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 168708283
1-[(2,3-dimethylphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 168709083
1-[(2-ethoxy-3-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 16641959
1-[(3-methoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 168708642
1-[(2-fluorophenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 168709502
4-(chloromethyl)-1-[2-(2,3-dimethoxyphenyl)ethyl]pyrrolidin-2-one
CID 168507526
1-[[2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 22682335
1-[(2-chloro-3-pyridinyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 168709567
1-[(2-methoxyphenyl)methyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714138
1-[(2-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 75532056
1-(1-benzothiophen-3-ylmethyl)-4-sulfanylpyrrolidin-2-one
CID 168709584
S-[[1-[(2-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666875

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-dimethoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one?
The IUPAC name of 1-[(2,3-dimethoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one (CID 168708609) is 1-[(2,3-dimethoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one.
What is the SMILES notation for 1-[(2,3-dimethoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one?
The canonical SMILES for 1-[(2,3-dimethoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one is COc1cccc(CN2CC(S)CC2=O)c1OC.
What is the InChIKey of 1-[(2,3-dimethoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one?
The InChIKey is ZWYQDQPNYJDLBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-16-11-5-3-4-9(13(11)17-2)7-14-8-10(18)6-12(14)15/h3-5,10,18H,6-8H2,1-2H3.
What are the key properties of 1-[(2,3-dimethoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one?
1-[(2,3-dimethoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one has a molecular weight of 267.35 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-dimethoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one is sourced from PubChem (CID 168708609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).