1-cyclopropyl-3-(5-methylsulfanyl-2-pyridinyl)propane-1,3-dione

C12H13NO2S — CID 19931779

IUPAC1-cyclopropyl-3-(5-methylsulfanyl-2-pyridinyl)propane-1,3-dione
SMILESCSc1ccc(C(=O)CC(=O)C2CC2)nc1
InChIInChI=1S/C12H13NO2S/c1-16-9-4-5-10(13-7-9)12(15)6-11(14)8-2-3-8/h4-5,7-8H,2-3,6H2,1H3
InChIKeyAELJGBMBFYPXDS-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.36
Rot. Bonds5

About 1-cyclopropyl-3-(5-methylsulfanyl-2-pyridinyl)propane-1,3-dione

1-cyclopropyl-3-(5-methylsulfanyl-2-pyridinyl)propane-1,3-dione (PubChem CID 19931779) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is 1-cyclopropyl-3-(5-methylsulfanyl-2-pyridinyl)propane-1,3-dione.

Molecular Properties

Compound Name1-cyclopropyl-3-(5-methylsulfanyl-2-pyridinyl)propane-1,3-dione
PubChem CID19931779
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Name1-cyclopropyl-3-(5-methylsulfanyl-2-pyridinyl)propane-1,3-dione
SMILESCSc1ccc(C(=O)CC(=O)C2CC2)nc1
InChIInChI=1S/C12H13NO2S/c1-16-9-4-5-10(13-7-9)12(15)6-11(14)8-2-3-8/h4-5,7-8H,2-3,6H2,1H3
InChIKeyAELJGBMBFYPXDS-UHFFFAOYSA-N
XLogP2.36
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-cyclopropyl-3-(5-methylsulfanyl-2-pyridinyl)propane-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-(5-methylsulfanyl-2-pyridinyl)propane-1,3-dione?
The IUPAC name of 1-cyclopropyl-3-(5-methylsulfanyl-2-pyridinyl)propane-1,3-dione (CID 19931779) is 1-cyclopropyl-3-(5-methylsulfanyl-2-pyridinyl)propane-1,3-dione.
What is the SMILES notation for 1-cyclopropyl-3-(5-methylsulfanyl-2-pyridinyl)propane-1,3-dione?
The canonical SMILES for 1-cyclopropyl-3-(5-methylsulfanyl-2-pyridinyl)propane-1,3-dione is CSc1ccc(C(=O)CC(=O)C2CC2)nc1.
What is the InChIKey of 1-cyclopropyl-3-(5-methylsulfanyl-2-pyridinyl)propane-1,3-dione?
The InChIKey is AELJGBMBFYPXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S/c1-16-9-4-5-10(13-7-9)12(15)6-11(14)8-2-3-8/h4-5,7-8H,2-3,6H2,1H3.
What are the key properties of 1-cyclopropyl-3-(5-methylsulfanyl-2-pyridinyl)propane-1,3-dione?
1-cyclopropyl-3-(5-methylsulfanyl-2-pyridinyl)propane-1,3-dione has a molecular weight of 235.31 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-(5-methylsulfanyl-2-pyridinyl)propane-1,3-dione is sourced from PubChem (CID 19931779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).