2-methyl-3-(3-methyl-1,2-thiazol-5-yl)propanal

C8H11NOS — CID 126985721

IUPAC2-methyl-3-(3-methyl-1,2-thiazol-5-yl)propanal
SMILESCc1cc(CC(C)C=O)sn1
InChIInChI=1S/C8H11NOS/c1-6(5-10)3-8-4-7(2)9-11-8/h4-6H,3H2,1-2H3
InChIKeyDHFGLQONDXSWLP-UHFFFAOYSA-N
MW169.25 g/mol
LogP1.83
Rot. Bonds3

About 2-methyl-3-(3-methyl-1,2-thiazol-5-yl)propanal

2-methyl-3-(3-methyl-1,2-thiazol-5-yl)propanal (PubChem CID 126985721) has the molecular formula C8H11NOS and a molecular weight of 169.25 g/mol. Its IUPAC name is 2-methyl-3-(3-methyl-1,2-thiazol-5-yl)propanal.

Molecular Properties

Compound Name2-methyl-3-(3-methyl-1,2-thiazol-5-yl)propanal
PubChem CID126985721
Molecular FormulaC8H11NOS
Molecular Weight169.25 g/mol
Exact Mass169.06
IUPAC Name2-methyl-3-(3-methyl-1,2-thiazol-5-yl)propanal
SMILESCc1cc(CC(C)C=O)sn1
InChIInChI=1S/C8H11NOS/c1-6(5-10)3-8-4-7(2)9-11-8/h4-6H,3H2,1-2H3
InChIKeyDHFGLQONDXSWLP-UHFFFAOYSA-N
XLogP1.83
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.25
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(3-methyl-1,2-thiazol-5-yl)propanal?
The IUPAC name of 2-methyl-3-(3-methyl-1,2-thiazol-5-yl)propanal (CID 126985721) is 2-methyl-3-(3-methyl-1,2-thiazol-5-yl)propanal.
What is the SMILES notation for 2-methyl-3-(3-methyl-1,2-thiazol-5-yl)propanal?
The canonical SMILES for 2-methyl-3-(3-methyl-1,2-thiazol-5-yl)propanal is Cc1cc(CC(C)C=O)sn1.
What is the InChIKey of 2-methyl-3-(3-methyl-1,2-thiazol-5-yl)propanal?
The InChIKey is DHFGLQONDXSWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NOS/c1-6(5-10)3-8-4-7(2)9-11-8/h4-6H,3H2,1-2H3.
What are the key properties of 2-methyl-3-(3-methyl-1,2-thiazol-5-yl)propanal?
2-methyl-3-(3-methyl-1,2-thiazol-5-yl)propanal has a molecular weight of 169.25 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(3-methyl-1,2-thiazol-5-yl)propanal is sourced from PubChem (CID 126985721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).