1-[2-(1H-pyrrol-3-yl)ethyl]-4-sulfanylpyrrolidin-2-one

C10H14N2OS — CID 168709391

IUPAC1-[2-(1H-pyrrol-3-yl)ethyl]-4-sulfanylpyrrolidin-2-one
SMILESO=C1CC(S)CN1CCc1cc[nH]c1
InChIInChI=1S/C10H14N2OS/c13-10-5-9(14)7-12(10)4-2-8-1-3-11-6-8/h1,3,6,9,11,14H,2,4-5,7H2
InChIKeyAYKHOTNINVRVDW-UHFFFAOYSA-N
MW210.30 g/mol
LogP1.09
Rot. Bonds3

About 1-[2-(1H-pyrrol-3-yl)ethyl]-4-sulfanylpyrrolidin-2-one

1-[2-(1H-pyrrol-3-yl)ethyl]-4-sulfanylpyrrolidin-2-one (PubChem CID 168709391) has the molecular formula C10H14N2OS and a molecular weight of 210.30 g/mol. Its IUPAC name is 1-[2-(1H-pyrrol-3-yl)ethyl]-4-sulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-(1H-pyrrol-3-yl)ethyl]-4-sulfanylpyrrolidin-2-one
PubChem CID168709391
Molecular FormulaC10H14N2OS
Molecular Weight210.30 g/mol
Exact Mass210.08
IUPAC Name1-[2-(1H-pyrrol-3-yl)ethyl]-4-sulfanylpyrrolidin-2-one
SMILESO=C1CC(S)CN1CCc1cc[nH]c1
InChIInChI=1S/C10H14N2OS/c13-10-5-9(14)7-12(10)4-2-8-1-3-11-6-8/h1,3,6,9,11,14H,2,4-5,7H2
InChIKeyAYKHOTNINVRVDW-UHFFFAOYSA-N
XLogP1.09
TPSA36.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-oxo-1-[2-(1H-pyrrol-3-yl)ethyl]pyrrolidine-3-sulfonyl fluoride
CID 168714899
S-[5-oxo-1-[2-(1H-pyrrol-3-yl)ethyl]pyrrolidin-3-yl] ethanethioate
CID 168706065
1-[2-(3,5-difluorophenyl)ethyl]-4-sulfanylpyrrolidin-2-one
CID 168709394
4-sulfanyl-1-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one
CID 168709403
1-[2-(4-methoxyphenyl)ethyl]-4-sulfanylpyrrolidin-2-one
CID 168708660
1-[2-(4-propan-2-ylphenyl)ethyl]-4-sulfanylpyrrolidin-2-one
CID 168708082
1-(2-naphthalen-2-ylethyl)-4-sulfanylpyrrolidin-2-one
CID 168709400
6-oxo-1-[2-(1H-pyrrol-3-yl)ethyl]piperidine-3-carboxylic acid
CID 116837796
1-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethyl]-4-sulfanylpyrrolidin-2-one
CID 168708638
1-(2-hydroxyethyl)-4-sulfanylpyrrolidin-2-one
CID 168709345
1-(2-naphthalen-1-ylethyl)-4-sulfanylpyrrolidin-2-one
CID 168709415
1-[2-(1H-benzimidazol-2-yl)ethyl]-4-sulfanylpyrrolidin-2-one
CID 168709436

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1H-pyrrol-3-yl)ethyl]-4-sulfanylpyrrolidin-2-one?
The IUPAC name of 1-[2-(1H-pyrrol-3-yl)ethyl]-4-sulfanylpyrrolidin-2-one (CID 168709391) is 1-[2-(1H-pyrrol-3-yl)ethyl]-4-sulfanylpyrrolidin-2-one.
What is the SMILES notation for 1-[2-(1H-pyrrol-3-yl)ethyl]-4-sulfanylpyrrolidin-2-one?
The canonical SMILES for 1-[2-(1H-pyrrol-3-yl)ethyl]-4-sulfanylpyrrolidin-2-one is O=C1CC(S)CN1CCc1cc[nH]c1.
What is the InChIKey of 1-[2-(1H-pyrrol-3-yl)ethyl]-4-sulfanylpyrrolidin-2-one?
The InChIKey is AYKHOTNINVRVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2OS/c13-10-5-9(14)7-12(10)4-2-8-1-3-11-6-8/h1,3,6,9,11,14H,2,4-5,7H2.
What are the key properties of 1-[2-(1H-pyrrol-3-yl)ethyl]-4-sulfanylpyrrolidin-2-one?
1-[2-(1H-pyrrol-3-yl)ethyl]-4-sulfanylpyrrolidin-2-one has a molecular weight of 210.30 g/mol, XLogP of 1.09, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1H-pyrrol-3-yl)ethyl]-4-sulfanylpyrrolidin-2-one is sourced from PubChem (CID 168709391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).