2-methyl-3-[(5-methyl-2-pyridinyl)sulfanyl]propanal

C10H13NOS — CID 90335643

IUPAC2-methyl-3-[(5-methyl-2-pyridinyl)sulfanyl]propanal
SMILESCc1ccc(SCC(C)C=O)nc1
InChIInChI=1S/C10H13NOS/c1-8-3-4-10(11-5-8)13-7-9(2)6-12/h3-6,9H,7H2,1-2H3
InChIKeyRMOBQUYGBZYIAW-UHFFFAOYSA-N
MW195.29 g/mol
LogP2.32
Rot. Bonds4

About 2-methyl-3-[(5-methyl-2-pyridinyl)sulfanyl]propanal

2-methyl-3-[(5-methyl-2-pyridinyl)sulfanyl]propanal (PubChem CID 90335643) has the molecular formula C10H13NOS and a molecular weight of 195.29 g/mol. Its IUPAC name is 2-methyl-3-[(5-methyl-2-pyridinyl)sulfanyl]propanal.

Molecular Properties

Compound Name2-methyl-3-[(5-methyl-2-pyridinyl)sulfanyl]propanal
PubChem CID90335643
Molecular FormulaC10H13NOS
Molecular Weight195.29 g/mol
Exact Mass195.07
IUPAC Name2-methyl-3-[(5-methyl-2-pyridinyl)sulfanyl]propanal
SMILESCc1ccc(SCC(C)C=O)nc1
InChIInChI=1S/C10H13NOS/c1-8-3-4-10(11-5-8)13-7-9(2)6-12/h3-6,9H,7H2,1-2H3
InChIKeyRMOBQUYGBZYIAW-UHFFFAOYSA-N
XLogP2.32
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.29
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-methyl-3-[(5-methyl-2-pyridinyl)sulfanyl]propanal 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 2-methyl-3-[(5-methyl-2-pyridinyl)sulfanyl]propanal?
The IUPAC name of 2-methyl-3-[(5-methyl-2-pyridinyl)sulfanyl]propanal (CID 90335643) is 2-methyl-3-[(5-methyl-2-pyridinyl)sulfanyl]propanal.
What is the SMILES notation for 2-methyl-3-[(5-methyl-2-pyridinyl)sulfanyl]propanal?
The canonical SMILES for 2-methyl-3-[(5-methyl-2-pyridinyl)sulfanyl]propanal is Cc1ccc(SCC(C)C=O)nc1.
What is the InChIKey of 2-methyl-3-[(5-methyl-2-pyridinyl)sulfanyl]propanal?
The InChIKey is RMOBQUYGBZYIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NOS/c1-8-3-4-10(11-5-8)13-7-9(2)6-12/h3-6,9H,7H2,1-2H3.
What are the key properties of 2-methyl-3-[(5-methyl-2-pyridinyl)sulfanyl]propanal?
2-methyl-3-[(5-methyl-2-pyridinyl)sulfanyl]propanal has a molecular weight of 195.29 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(5-methyl-2-pyridinyl)sulfanyl]propanal is sourced from PubChem (CID 90335643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).