1-(6-chloro-5-methyl-3-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one

C11H13ClN2OS — CID 168670637

IUPAC1-(6-chloro-5-methyl-3-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESCc1cc(N2CC(CS)CC2=O)cnc1Cl
InChIInChI=1S/C11H13ClN2OS/c1-7-2-9(4-13-11(7)12)14-5-8(6-16)3-10(14)15/h2,4,8,16H,3,5-6H2,1H3
InChIKeyZGLTYVLLTTVWNI-UHFFFAOYSA-N
MW256.76 g/mol
LogP2.33
Rot. Bonds2

About 1-(6-chloro-5-methyl-3-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one

1-(6-chloro-5-methyl-3-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one (PubChem CID 168670637) has the molecular formula C11H13ClN2OS and a molecular weight of 256.76 g/mol. Its IUPAC name is 1-(6-chloro-5-methyl-3-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(6-chloro-5-methyl-3-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one
PubChem CID168670637
Molecular FormulaC11H13ClN2OS
Molecular Weight256.76 g/mol
Exact Mass256.04
IUPAC Name1-(6-chloro-5-methyl-3-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESCc1cc(N2CC(CS)CC2=O)cnc1Cl
InChIInChI=1S/C11H13ClN2OS/c1-7-2-9(4-13-11(7)12)14-5-8(6-16)3-10(14)15/h2,4,8,16H,3,5-6H2,1H3
InChIKeyZGLTYVLLTTVWNI-UHFFFAOYSA-N
XLogP2.33
TPSA33.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.76
LogP ≤ 52.33
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-(6-chloro-5-methyl-3-pyridinyl)-4-sulfanylpyrrolidin-2-one
CID 168709041
1-(3,5-dichlorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672023
1-pyridazin-4-yl-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672252
1-(4-chloro-6-methylpyrimidin-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670618
1-(4-chloro-5-iodo-2-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671829
1-(2-bromo-4-chloro-6-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670611
1-(1H-pyrazol-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671956
1-(4-chloro-3-fluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671508
1-phenyl-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672207
1-(3-methyl-4-morpholin-4-ylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670404
1-(6-chloro-5-methoxypyrimidin-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670229
4-(hydroxymethyl)-1-(2-methylpyrimidin-5-yl)pyrrolidin-2-one
CID 168662722

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-5-methyl-3-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The IUPAC name of 1-(6-chloro-5-methyl-3-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one (CID 168670637) is 1-(6-chloro-5-methyl-3-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(6-chloro-5-methyl-3-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(6-chloro-5-methyl-3-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one is Cc1cc(N2CC(CS)CC2=O)cnc1Cl.
What is the InChIKey of 1-(6-chloro-5-methyl-3-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The InChIKey is ZGLTYVLLTTVWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2OS/c1-7-2-9(4-13-11(7)12)14-5-8(6-16)3-10(14)15/h2,4,8,16H,3,5-6H2,1H3.
What are the key properties of 1-(6-chloro-5-methyl-3-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
1-(6-chloro-5-methyl-3-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one has a molecular weight of 256.76 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-5-methyl-3-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 168670637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).