1-[(6-chloro-3-pyridinyl)methyl]-4-sulfanylpyrrolidin-2-one

C10H11ClN2OS — CID 168709493

IUPAC1-[(6-chloro-3-pyridinyl)methyl]-4-sulfanylpyrrolidin-2-one
SMILESO=C1CC(S)CN1Cc1ccc(Cl)nc1
InChIInChI=1S/C10H11ClN2OS/c11-9-2-1-7(4-12-9)5-13-6-8(15)3-10(13)14/h1-2,4,8,15H,3,5-6H2
InChIKeySEXNJHVXMGECBS-UHFFFAOYSA-N
MW242.73 g/mol
LogP1.77
Rot. Bonds2

About 1-[(6-chloro-3-pyridinyl)methyl]-4-sulfanylpyrrolidin-2-one

1-[(6-chloro-3-pyridinyl)methyl]-4-sulfanylpyrrolidin-2-one (PubChem CID 168709493) has the molecular formula C10H11ClN2OS and a molecular weight of 242.73 g/mol. Its IUPAC name is 1-[(6-chloro-3-pyridinyl)methyl]-4-sulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[(6-chloro-3-pyridinyl)methyl]-4-sulfanylpyrrolidin-2-one
PubChem CID168709493
Molecular FormulaC10H11ClN2OS
Molecular Weight242.73 g/mol
Exact Mass242.03
IUPAC Name1-[(6-chloro-3-pyridinyl)methyl]-4-sulfanylpyrrolidin-2-one
SMILESO=C1CC(S)CN1Cc1ccc(Cl)nc1
InChIInChI=1S/C10H11ClN2OS/c11-9-2-1-7(4-12-9)5-13-6-8(15)3-10(13)14/h1-2,4,8,15H,3,5-6H2
InChIKeySEXNJHVXMGECBS-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

4-(bromomethyl)-1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-2-one
CID 168505091
4-(aminomethyl)-1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-2-one
CID 168660327
1-[(4-benzylphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 22292958
1-[(4-tert-butylphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 168708017
1-[(4-pyrrolidin-1-ylphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 168709485
(4R)-1-[(4-phenoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 12043885
1-[(2-chloro-3-pyridinyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 168709567
1-[(6-chloro-3-pyridinyl)methyl]imidazolidine-2,4-dione
CID 122226815
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-sulfanylpyrrolidin-2-one
CID 168709473
1-[[4-(3,4-difluorophenoxy)phenyl]methyl]-4-sulfanylpyrrolidin-2-one
CID 22292884
4-[4-[(2-oxo-4-sulfanylpyrrolidin-1-yl)methyl]phenoxy]benzamide
CID 22292875
1-[[3-(hydroxymethyl)phenyl]methyl]-4-sulfanylpyrrolidin-2-one
CID 168709549

Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-4-sulfanylpyrrolidin-2-one?
The IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-4-sulfanylpyrrolidin-2-one (CID 168709493) is 1-[(6-chloro-3-pyridinyl)methyl]-4-sulfanylpyrrolidin-2-one.
What is the SMILES notation for 1-[(6-chloro-3-pyridinyl)methyl]-4-sulfanylpyrrolidin-2-one?
The canonical SMILES for 1-[(6-chloro-3-pyridinyl)methyl]-4-sulfanylpyrrolidin-2-one is O=C1CC(S)CN1Cc1ccc(Cl)nc1.
What is the InChIKey of 1-[(6-chloro-3-pyridinyl)methyl]-4-sulfanylpyrrolidin-2-one?
The InChIKey is SEXNJHVXMGECBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2OS/c11-9-2-1-7(4-12-9)5-13-6-8(15)3-10(13)14/h1-2,4,8,15H,3,5-6H2.
What are the key properties of 1-[(6-chloro-3-pyridinyl)methyl]-4-sulfanylpyrrolidin-2-one?
1-[(6-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-[(6-chloro-3-pyridinyl)methyl]-4-sulfanylpyrrolidin-2-one is sourced from PubChem (CID 168709493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).