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

C14H25NS2 — CID 58263573

IUPAC5-tert-butyl-2-[2-(2,2-dimethylpropylsulfanyl)ethyl]-1,3-thiazole
SMILESCC(C)(C)CSCCc1ncc(C(C)(C)C)s1
InChIInChI=1S/C14H25NS2/c1-13(2,3)10-16-8-7-12-15-9-11(17-12)14(4,5)6/h9H,7-8,10H2,1-6H3
InChIKeyZOMZJBPOFCIKOG-UHFFFAOYSA-N
MW271.49 g/mol
LogP4.76
Rot. Bonds4

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

5-tert-butyl-2-[2-(2,2-dimethylpropylsulfanyl)ethyl]-1,3-thiazole (PubChem CID 58263573) has the molecular formula C14H25NS2 and a molecular weight of 271.49 g/mol. Its IUPAC name is 5-tert-butyl-2-[2-(2,2-dimethylpropylsulfanyl)ethyl]-1,3-thiazole.

Molecular Properties

Compound Name5-tert-butyl-2-[2-(2,2-dimethylpropylsulfanyl)ethyl]-1,3-thiazole
PubChem CID58263573
Molecular FormulaC14H25NS2
Molecular Weight271.49 g/mol
Exact Mass271.14
IUPAC Name5-tert-butyl-2-[2-(2,2-dimethylpropylsulfanyl)ethyl]-1,3-thiazole
SMILESCC(C)(C)CSCCc1ncc(C(C)(C)C)s1
InChIInChI=1S/C14H25NS2/c1-13(2,3)10-16-8-7-12-15-9-11(17-12)14(4,5)6/h9H,7-8,10H2,1-6H3
InChIKeyZOMZJBPOFCIKOG-UHFFFAOYSA-N
XLogP4.76
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.49
LogP ≤ 54.76
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-(2,2-dimethylpropylsulfanyl)ethyl]-1,3-thiazole?
The IUPAC name of 5-tert-butyl-2-[2-(2,2-dimethylpropylsulfanyl)ethyl]-1,3-thiazole (CID 58263573) is 5-tert-butyl-2-[2-(2,2-dimethylpropylsulfanyl)ethyl]-1,3-thiazole.
What is the SMILES notation for 5-tert-butyl-2-[2-(2,2-dimethylpropylsulfanyl)ethyl]-1,3-thiazole?
The canonical SMILES for 5-tert-butyl-2-[2-(2,2-dimethylpropylsulfanyl)ethyl]-1,3-thiazole is CC(C)(C)CSCCc1ncc(C(C)(C)C)s1.
What is the InChIKey of 5-tert-butyl-2-[2-(2,2-dimethylpropylsulfanyl)ethyl]-1,3-thiazole?
The InChIKey is ZOMZJBPOFCIKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NS2/c1-13(2,3)10-16-8-7-12-15-9-11(17-12)14(4,5)6/h9H,7-8,10H2,1-6H3.
What are the key properties of 5-tert-butyl-2-[2-(2,2-dimethylpropylsulfanyl)ethyl]-1,3-thiazole?
5-tert-butyl-2-[2-(2,2-dimethylpropylsulfanyl)ethyl]-1,3-thiazole has a molecular weight of 271.49 g/mol, XLogP of 4.76, 4 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-(2,2-dimethylpropylsulfanyl)ethyl]-1,3-thiazole is sourced from PubChem (CID 58263573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).