2-pentan-3-yl-1,3-thiazole-4-carbaldehyde

C9H13NOS — CID 58168505

IUPAC2-pentan-3-yl-1,3-thiazole-4-carbaldehyde
SMILESCCC(CC)c1nc(C=O)cs1
InChIInChI=1S/C9H13NOS/c1-3-7(4-2)9-10-8(5-11)6-12-9/h5-7H,3-4H2,1-2H3
InChIKeyJNYCBGGSVBWCIG-UHFFFAOYSA-N
MW183.28 g/mol
LogP2.86
Rot. Bonds4

About 2-pentan-3-yl-1,3-thiazole-4-carbaldehyde

2-pentan-3-yl-1,3-thiazole-4-carbaldehyde (PubChem CID 58168505) has the molecular formula C9H13NOS and a molecular weight of 183.28 g/mol. Its IUPAC name is 2-pentan-3-yl-1,3-thiazole-4-carbaldehyde.

Molecular Properties

Compound Name2-pentan-3-yl-1,3-thiazole-4-carbaldehyde
PubChem CID58168505
Molecular FormulaC9H13NOS
Molecular Weight183.28 g/mol
Exact Mass183.07
IUPAC Name2-pentan-3-yl-1,3-thiazole-4-carbaldehyde
SMILESCCC(CC)c1nc(C=O)cs1
InChIInChI=1S/C9H13NOS/c1-3-7(4-2)9-10-8(5-11)6-12-9/h5-7H,3-4H2,1-2H3
InChIKeyJNYCBGGSVBWCIG-UHFFFAOYSA-N
XLogP2.86
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.28
LogP ≤ 52.86
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-pentan-3-yl-1,3-thiazole-4-carbaldehyde?
The IUPAC name of 2-pentan-3-yl-1,3-thiazole-4-carbaldehyde (CID 58168505) is 2-pentan-3-yl-1,3-thiazole-4-carbaldehyde.
What is the SMILES notation for 2-pentan-3-yl-1,3-thiazole-4-carbaldehyde?
The canonical SMILES for 2-pentan-3-yl-1,3-thiazole-4-carbaldehyde is CCC(CC)c1nc(C=O)cs1.
What is the InChIKey of 2-pentan-3-yl-1,3-thiazole-4-carbaldehyde?
The InChIKey is JNYCBGGSVBWCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NOS/c1-3-7(4-2)9-10-8(5-11)6-12-9/h5-7H,3-4H2,1-2H3.
What are the key properties of 2-pentan-3-yl-1,3-thiazole-4-carbaldehyde?
2-pentan-3-yl-1,3-thiazole-4-carbaldehyde has a molecular weight of 183.28 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentan-3-yl-1,3-thiazole-4-carbaldehyde is sourced from PubChem (CID 58168505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).