1-(4,5-dimethoxy-2-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one

C14H19NO3S — CID 168670353

IUPAC1-(4,5-dimethoxy-2-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESCOc1cc(C)c(N2CC(CS)CC2=O)cc1OC
InChIInChI=1S/C14H19NO3S/c1-9-4-12(17-2)13(18-3)6-11(9)15-7-10(8-19)5-14(15)16/h4,6,10,19H,5,7-8H2,1-3H3
InChIKeyGLYPBIBXYJVKIX-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.29
Rot. Bonds4

About 1-(4,5-dimethoxy-2-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one

1-(4,5-dimethoxy-2-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one (PubChem CID 168670353) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 1-(4,5-dimethoxy-2-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(4,5-dimethoxy-2-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
PubChem CID168670353
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name1-(4,5-dimethoxy-2-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESCOc1cc(C)c(N2CC(CS)CC2=O)cc1OC
InChIInChI=1S/C14H19NO3S/c1-9-4-12(17-2)13(18-3)6-11(9)15-7-10(8-19)5-14(15)16/h4,6,10,19H,5,7-8H2,1-3H3
InChIKeyGLYPBIBXYJVKIX-UHFFFAOYSA-N
XLogP2.29
TPSA38.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(4,5-dimethoxy-2-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(4,5-dimethoxy-2-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675862
1-(2-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670200
1-(4,5-dimethoxy-2-methylphenyl)-4-ethenylpyrrolidin-2-one
CID 168684671
1-(4-bromo-2-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670131
1-(4,5-dimethoxy-2-methylphenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168717594
1-(3,5-difluoro-2-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670121
1-(2,4-dibromo-6-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670231
1-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670116
S-[[1-(5-chloro-4-methoxy-2-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667023
4-(aminomethyl)-1-(5-chloro-2-methoxy-4-methylphenyl)pyrrolidin-2-one
CID 83556585
1-(4-methoxy-2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 82501256
1-(4-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670171

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethoxy-2-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The IUPAC name of 1-(4,5-dimethoxy-2-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one (CID 168670353) is 1-(4,5-dimethoxy-2-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(4,5-dimethoxy-2-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(4,5-dimethoxy-2-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one is COc1cc(C)c(N2CC(CS)CC2=O)cc1OC.
What is the InChIKey of 1-(4,5-dimethoxy-2-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The InChIKey is GLYPBIBXYJVKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-9-4-12(17-2)13(18-3)6-11(9)15-7-10(8-19)5-14(15)16/h4,6,10,19H,5,7-8H2,1-3H3.
What are the key properties of 1-(4,5-dimethoxy-2-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
1-(4,5-dimethoxy-2-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one has a molecular weight of 281.38 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dimethoxy-2-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 168670353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).