S-[1-[2-(dimethylamino)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate

C14H18N2O2S — CID 168705025

IUPACS-[1-[2-(dimethylamino)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2ccccc2N(C)C)C1
InChIInChI=1S/C14H18N2O2S/c1-10(17)19-11-8-14(18)16(9-11)13-7-5-4-6-12(13)15(2)3/h4-7,11H,8-9H2,1-3H3
InChIKeyGOXYNBIMDGWLMS-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.14
Rot. Bonds3

About S-[1-[2-(dimethylamino)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate

S-[1-[2-(dimethylamino)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate (PubChem CID 168705025) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is S-[1-[2-(dimethylamino)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-[2-(dimethylamino)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate
PubChem CID168705025
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC NameS-[1-[2-(dimethylamino)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2ccccc2N(C)C)C1
InChIInChI=1S/C14H18N2O2S/c1-10(17)19-11-8-14(18)16(9-11)13-7-5-4-6-12(13)15(2)3/h4-7,11H,8-9H2,1-3H3
InChIKeyGOXYNBIMDGWLMS-UHFFFAOYSA-N
XLogP2.14
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-[5-oxo-1-(2-phenoxyphenyl)pyrrolidin-3-yl] ethanethioate
CID 168706845
S-[1-(2-morpholin-4-ylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706835
S-[1-[2-(difluoromethoxy)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706839
S-[1-(3-bromo-2-hydroxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707198
1-[2-(dimethylamino)phenyl]-4-sulfanylpyrrolidin-2-one
CID 168708351
S-[1-(2-amino-3-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707292
S-[1-[2-(tert-butylcarbamoyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704615
S-[1-(2-fluoro-3-methoxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705286
S-(5-oxo-1-quinolin-8-ylpyrrolidin-3-yl) ethanethioate
CID 168707029
S-[1-(1H-indol-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707276
S-[1-[2-(morpholin-4-ylmethyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706989
S-[1-(2-methyl-1,3-benzoxazol-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705828

Frequently Asked Questions

What is the IUPAC name of S-[1-[2-(dimethylamino)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[1-[2-(dimethylamino)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate (CID 168705025) is S-[1-[2-(dimethylamino)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-[2-(dimethylamino)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-[2-(dimethylamino)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N(c2ccccc2N(C)C)C1.
What is the InChIKey of S-[1-[2-(dimethylamino)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate?
The InChIKey is GOXYNBIMDGWLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-10(17)19-11-8-14(18)16(9-11)13-7-5-4-6-12(13)15(2)3/h4-7,11H,8-9H2,1-3H3.
What are the key properties of S-[1-[2-(dimethylamino)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate?
S-[1-[2-(dimethylamino)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate has a molecular weight of 278.38 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-[2-(dimethylamino)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168705025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).