1-[(2-chloro-3-pyridinyl)methyl]-4-sulfanylpyrrolidin-2-one

C10H11ClN2OS — CID 168709567

IUPAC1-[(2-chloro-3-pyridinyl)methyl]-4-sulfanylpyrrolidin-2-one
SMILESO=C1CC(S)CN1Cc1cccnc1Cl
InChIInChI=1S/C10H11ClN2OS/c11-10-7(2-1-3-12-10)5-13-6-8(15)4-9(13)14/h1-3,8,15H,4-6H2
InChIKeyHKFISCSPPLIXQT-UHFFFAOYSA-N
MW242.73 g/mol
LogP1.77
Rot. Bonds2

About 1-[(2-chloro-3-pyridinyl)methyl]-4-sulfanylpyrrolidin-2-one

1-[(2-chloro-3-pyridinyl)methyl]-4-sulfanylpyrrolidin-2-one (PubChem CID 168709567) has the molecular formula C10H11ClN2OS and a molecular weight of 242.73 g/mol. Its IUPAC name is 1-[(2-chloro-3-pyridinyl)methyl]-4-sulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[(2-chloro-3-pyridinyl)methyl]-4-sulfanylpyrrolidin-2-one
PubChem CID168709567
Molecular FormulaC10H11ClN2OS
Molecular Weight242.73 g/mol
Exact Mass242.03
IUPAC Name1-[(2-chloro-3-pyridinyl)methyl]-4-sulfanylpyrrolidin-2-one
SMILESO=C1CC(S)CN1Cc1cccnc1Cl
InChIInChI=1S/C10H11ClN2OS/c11-10-7(2-1-3-12-10)5-13-6-8(15)4-9(13)14/h1-3,8,15H,4-6H2
InChIKeyHKFISCSPPLIXQT-UHFFFAOYSA-N
XLogP1.77
TPSA33.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.73
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[(2-chloro-3-pyridinyl)methyl]-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712228
1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-4-sulfanylpyrrolidin-2-one
CID 168709524
1-[(2-fluorophenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 168709502
1-[(2,3-dimethylphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 168709083
1-[(2-ethoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 168708283
1-[(4-benzylphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 22292958
1-[(6-chloro-3-pyridinyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 168709493
1-(3-ethyl-2-pyridinyl)-4-sulfanylpyrrolidin-2-one
CID 168708315
1-[(2-chloro-3-pyridinyl)methyl]pyrrolidine-3,4-diol
CID 106668639
1-[(2,3-dimethoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 168708609
1-(1-benzothiophen-3-ylmethyl)-4-sulfanylpyrrolidin-2-one
CID 168709584
1-[(2-chloro-3-pyridinyl)methyl]pyridin-4-one
CID 62879655

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-3-pyridinyl)methyl]-4-sulfanylpyrrolidin-2-one?
The IUPAC name of 1-[(2-chloro-3-pyridinyl)methyl]-4-sulfanylpyrrolidin-2-one (CID 168709567) is 1-[(2-chloro-3-pyridinyl)methyl]-4-sulfanylpyrrolidin-2-one.
What is the SMILES notation for 1-[(2-chloro-3-pyridinyl)methyl]-4-sulfanylpyrrolidin-2-one?
The canonical SMILES for 1-[(2-chloro-3-pyridinyl)methyl]-4-sulfanylpyrrolidin-2-one is O=C1CC(S)CN1Cc1cccnc1Cl.
What is the InChIKey of 1-[(2-chloro-3-pyridinyl)methyl]-4-sulfanylpyrrolidin-2-one?
The InChIKey is HKFISCSPPLIXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2OS/c11-10-7(2-1-3-12-10)5-13-6-8(15)4-9(13)14/h1-3,8,15H,4-6H2.
What are the key properties of 1-[(2-chloro-3-pyridinyl)methyl]-4-sulfanylpyrrolidin-2-one?
1-[(2-chloro-3-pyridinyl)methyl]-4-sulfanylpyrrolidin-2-one has a molecular weight of 242.73 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-3-pyridinyl)methyl]-4-sulfanylpyrrolidin-2-one is sourced from PubChem (CID 168709567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).