5-(5-methylhexyl)-2-propan-2-yl-1,3-thiazole

C13H23NS — CID 22891100

IUPAC5-(5-methylhexyl)-2-propan-2-yl-1,3-thiazole
SMILESCC(C)CCCCc1cnc(C(C)C)s1
InChIInChI=1S/C13H23NS/c1-10(2)7-5-6-8-12-9-14-13(15-12)11(3)4/h9-11H,5-8H2,1-4H3
InChIKeyXNTIOTXVPJATBX-UHFFFAOYSA-N
MW225.40 g/mol
LogP4.64
Rot. Bonds6

About 5-(5-methylhexyl)-2-propan-2-yl-1,3-thiazole

5-(5-methylhexyl)-2-propan-2-yl-1,3-thiazole (PubChem CID 22891100) has the molecular formula C13H23NS and a molecular weight of 225.40 g/mol. Its IUPAC name is 5-(5-methylhexyl)-2-propan-2-yl-1,3-thiazole.

Molecular Properties

Compound Name5-(5-methylhexyl)-2-propan-2-yl-1,3-thiazole
PubChem CID22891100
Molecular FormulaC13H23NS
Molecular Weight225.40 g/mol
Exact Mass225.16
IUPAC Name5-(5-methylhexyl)-2-propan-2-yl-1,3-thiazole
SMILESCC(C)CCCCc1cnc(C(C)C)s1
InChIInChI=1S/C13H23NS/c1-10(2)7-5-6-8-12-9-14-13(15-12)11(3)4/h9-11H,5-8H2,1-4H3
InChIKeyXNTIOTXVPJATBX-UHFFFAOYSA-N
XLogP4.64
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.40
LogP ≤ 54.64
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-(5-methylhexyl)-2-propan-2-yl-1,3-thiazole?
The IUPAC name of 5-(5-methylhexyl)-2-propan-2-yl-1,3-thiazole (CID 22891100) is 5-(5-methylhexyl)-2-propan-2-yl-1,3-thiazole.
What is the SMILES notation for 5-(5-methylhexyl)-2-propan-2-yl-1,3-thiazole?
The canonical SMILES for 5-(5-methylhexyl)-2-propan-2-yl-1,3-thiazole is CC(C)CCCCc1cnc(C(C)C)s1.
What is the InChIKey of 5-(5-methylhexyl)-2-propan-2-yl-1,3-thiazole?
The InChIKey is XNTIOTXVPJATBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NS/c1-10(2)7-5-6-8-12-9-14-13(15-12)11(3)4/h9-11H,5-8H2,1-4H3.
What are the key properties of 5-(5-methylhexyl)-2-propan-2-yl-1,3-thiazole?
5-(5-methylhexyl)-2-propan-2-yl-1,3-thiazole has a molecular weight of 225.40 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-methylhexyl)-2-propan-2-yl-1,3-thiazole is sourced from PubChem (CID 22891100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).