5-tert-butyl-2-[2-(2-methylpropylsulfanyl)ethyl]-1,3-thiazole

C13H23NS2 — CID 129256857

IUPAC5-tert-butyl-2-[2-(2-methylpropylsulfanyl)ethyl]-1,3-thiazole
SMILESCC(C)CSCCc1ncc(C(C)(C)C)s1
InChIInChI=1S/C13H23NS2/c1-10(2)9-15-7-6-12-14-8-11(16-12)13(3,4)5/h8,10H,6-7,9H2,1-5H3
InChIKeyXKNWZDDPSXSRNV-UHFFFAOYSA-N
MW257.47 g/mol
LogP4.37
Rot. Bonds5

About 5-tert-butyl-2-[2-(2-methylpropylsulfanyl)ethyl]-1,3-thiazole

5-tert-butyl-2-[2-(2-methylpropylsulfanyl)ethyl]-1,3-thiazole (PubChem CID 129256857) has the molecular formula C13H23NS2 and a molecular weight of 257.47 g/mol. Its IUPAC name is 5-tert-butyl-2-[2-(2-methylpropylsulfanyl)ethyl]-1,3-thiazole.

Molecular Properties

Compound Name5-tert-butyl-2-[2-(2-methylpropylsulfanyl)ethyl]-1,3-thiazole
PubChem CID129256857
Molecular FormulaC13H23NS2
Molecular Weight257.47 g/mol
Exact Mass257.13
IUPAC Name5-tert-butyl-2-[2-(2-methylpropylsulfanyl)ethyl]-1,3-thiazole
SMILESCC(C)CSCCc1ncc(C(C)(C)C)s1
InChIInChI=1S/C13H23NS2/c1-10(2)9-15-7-6-12-14-8-11(16-12)13(3,4)5/h8,10H,6-7,9H2,1-5H3
InChIKeyXKNWZDDPSXSRNV-UHFFFAOYSA-N
XLogP4.37
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.47
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-tert-butyl-2-[2-(2-methylpropylsulfanyl)ethyl]-1,3-thiazole?
The IUPAC name of 5-tert-butyl-2-[2-(2-methylpropylsulfanyl)ethyl]-1,3-thiazole (CID 129256857) is 5-tert-butyl-2-[2-(2-methylpropylsulfanyl)ethyl]-1,3-thiazole.
What is the SMILES notation for 5-tert-butyl-2-[2-(2-methylpropylsulfanyl)ethyl]-1,3-thiazole?
The canonical SMILES for 5-tert-butyl-2-[2-(2-methylpropylsulfanyl)ethyl]-1,3-thiazole is CC(C)CSCCc1ncc(C(C)(C)C)s1.
What is the InChIKey of 5-tert-butyl-2-[2-(2-methylpropylsulfanyl)ethyl]-1,3-thiazole?
The InChIKey is XKNWZDDPSXSRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NS2/c1-10(2)9-15-7-6-12-14-8-11(16-12)13(3,4)5/h8,10H,6-7,9H2,1-5H3.
What are the key properties of 5-tert-butyl-2-[2-(2-methylpropylsulfanyl)ethyl]-1,3-thiazole?
5-tert-butyl-2-[2-(2-methylpropylsulfanyl)ethyl]-1,3-thiazole has a molecular weight of 257.47 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-[2-(2-methylpropylsulfanyl)ethyl]-1,3-thiazole is sourced from PubChem (CID 129256857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).