2-(3-methylbutyl)-5-(5-methylhexyl)-1,3-thiazole

C15H27NS — CID 18683408

IUPAC2-(3-methylbutyl)-5-(5-methylhexyl)-1,3-thiazole
SMILESCC(C)CCCCc1cnc(CCC(C)C)s1
InChIInChI=1S/C15H27NS/c1-12(2)7-5-6-8-14-11-16-15(17-14)10-9-13(3)4/h11-13H,5-10H2,1-4H3
InChIKeyAGIMOSNEJTVDRE-UHFFFAOYSA-N
MW253.45 g/mol
LogP5.10
Rot. Bonds8

About 2-(3-methylbutyl)-5-(5-methylhexyl)-1,3-thiazole

2-(3-methylbutyl)-5-(5-methylhexyl)-1,3-thiazole (PubChem CID 18683408) has the molecular formula C15H27NS and a molecular weight of 253.45 g/mol. Its IUPAC name is 2-(3-methylbutyl)-5-(5-methylhexyl)-1,3-thiazole.

Molecular Properties

Compound Name2-(3-methylbutyl)-5-(5-methylhexyl)-1,3-thiazole
PubChem CID18683408
Molecular FormulaC15H27NS
Molecular Weight253.45 g/mol
Exact Mass253.19
IUPAC Name2-(3-methylbutyl)-5-(5-methylhexyl)-1,3-thiazole
SMILESCC(C)CCCCc1cnc(CCC(C)C)s1
InChIInChI=1S/C15H27NS/c1-12(2)7-5-6-8-14-11-16-15(17-14)10-9-13(3)4/h11-13H,5-10H2,1-4H3
InChIKeyAGIMOSNEJTVDRE-UHFFFAOYSA-N
XLogP5.10
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500253.45
LogP ≤ 55.10
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 2-(3-methylbutyl)-5-(5-methylhexyl)-1,3-thiazole?
The IUPAC name of 2-(3-methylbutyl)-5-(5-methylhexyl)-1,3-thiazole (CID 18683408) is 2-(3-methylbutyl)-5-(5-methylhexyl)-1,3-thiazole.
What is the SMILES notation for 2-(3-methylbutyl)-5-(5-methylhexyl)-1,3-thiazole?
The canonical SMILES for 2-(3-methylbutyl)-5-(5-methylhexyl)-1,3-thiazole is CC(C)CCCCc1cnc(CCC(C)C)s1.
What is the InChIKey of 2-(3-methylbutyl)-5-(5-methylhexyl)-1,3-thiazole?
The InChIKey is AGIMOSNEJTVDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NS/c1-12(2)7-5-6-8-14-11-16-15(17-14)10-9-13(3)4/h11-13H,5-10H2,1-4H3.
What are the key properties of 2-(3-methylbutyl)-5-(5-methylhexyl)-1,3-thiazole?
2-(3-methylbutyl)-5-(5-methylhexyl)-1,3-thiazole has a molecular weight of 253.45 g/mol, XLogP of 5.10, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutyl)-5-(5-methylhexyl)-1,3-thiazole is sourced from PubChem (CID 18683408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).