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

C12H21NS — CID 67548076

IUPAC5-butyl-2-pentyl-1,3-thiazole
SMILESCCCCCc1ncc(CCCC)s1
InChIInChI=1S/C12H21NS/c1-3-5-7-9-12-13-10-11(14-12)8-6-4-2/h10H,3-9H2,1-2H3
InChIKeyDCWGPTNJCNPTNT-UHFFFAOYSA-N
MW211.37 g/mol
LogP4.22
Rot. Bonds7

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

5-butyl-2-pentyl-1,3-thiazole (PubChem CID 67548076) has the molecular formula C12H21NS and a molecular weight of 211.37 g/mol. Its IUPAC name is 5-butyl-2-pentyl-1,3-thiazole.

Molecular Properties

Compound Name5-butyl-2-pentyl-1,3-thiazole
PubChem CID67548076
Molecular FormulaC12H21NS
Molecular Weight211.37 g/mol
Exact Mass211.14
IUPAC Name5-butyl-2-pentyl-1,3-thiazole
SMILESCCCCCc1ncc(CCCC)s1
InChIInChI=1S/C12H21NS/c1-3-5-7-9-12-13-10-11(14-12)8-6-4-2/h10H,3-9H2,1-2H3
InChIKeyDCWGPTNJCNPTNT-UHFFFAOYSA-N
XLogP4.22
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.37
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-pentyl-1,3-thiazole?
The IUPAC name of 5-butyl-2-pentyl-1,3-thiazole (CID 67548076) is 5-butyl-2-pentyl-1,3-thiazole.
What is the SMILES notation for 5-butyl-2-pentyl-1,3-thiazole?
The canonical SMILES for 5-butyl-2-pentyl-1,3-thiazole is CCCCCc1ncc(CCCC)s1.
What is the InChIKey of 5-butyl-2-pentyl-1,3-thiazole?
The InChIKey is DCWGPTNJCNPTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NS/c1-3-5-7-9-12-13-10-11(14-12)8-6-4-2/h10H,3-9H2,1-2H3.
What are the key properties of 5-butyl-2-pentyl-1,3-thiazole?
5-butyl-2-pentyl-1,3-thiazole has a molecular weight of 211.37 g/mol, XLogP of 4.22, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-pentyl-1,3-thiazole is sourced from PubChem (CID 67548076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).