2-pentyl-1,3-thiazole-5-carbaldehyde

C9H13NOS — CID 139349379

IUPAC2-pentyl-1,3-thiazole-5-carbaldehyde
SMILESCCCCCc1ncc(C=O)s1
InChIInChI=1S/C9H13NOS/c1-2-3-4-5-9-10-6-8(7-11)12-9/h6-7H,2-5H2,1H3
InChIKeyOJTVABHNQFJECE-UHFFFAOYSA-N
MW183.28 g/mol
LogP2.69
Rot. Bonds5

About 2-pentyl-1,3-thiazole-5-carbaldehyde

2-pentyl-1,3-thiazole-5-carbaldehyde (PubChem CID 139349379) has the molecular formula C9H13NOS and a molecular weight of 183.28 g/mol. Its IUPAC name is 2-pentyl-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-pentyl-1,3-thiazole-5-carbaldehyde
PubChem CID139349379
Molecular FormulaC9H13NOS
Molecular Weight183.28 g/mol
Exact Mass183.07
IUPAC Name2-pentyl-1,3-thiazole-5-carbaldehyde
SMILESCCCCCc1ncc(C=O)s1
InChIInChI=1S/C9H13NOS/c1-2-3-4-5-9-10-6-8(7-11)12-9/h6-7H,2-5H2,1H3
InChIKeyOJTVABHNQFJECE-UHFFFAOYSA-N
XLogP2.69
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.28
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-pentyl-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 2-pentyl-1,3-thiazole-5-carbaldehyde (CID 139349379) is 2-pentyl-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 2-pentyl-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 2-pentyl-1,3-thiazole-5-carbaldehyde is CCCCCc1ncc(C=O)s1.
What is the InChIKey of 2-pentyl-1,3-thiazole-5-carbaldehyde?
The InChIKey is OJTVABHNQFJECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NOS/c1-2-3-4-5-9-10-6-8(7-11)12-9/h6-7H,2-5H2,1H3.
What are the key properties of 2-pentyl-1,3-thiazole-5-carbaldehyde?
2-pentyl-1,3-thiazole-5-carbaldehyde has a molecular weight of 183.28 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentyl-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 139349379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).