2-(trifluoromethylsulfanyl)ethyl 2-(oxolan-2-yl)-1,3-thiazole-5-carboxylate

C11H12F3NO3S2 — CID 166220428

IUPAC2-(trifluoromethylsulfanyl)ethyl 2-(oxolan-2-yl)-1,3-thiazole-5-carboxylate
SMILESO=C(OCCSC(F)(F)F)c1cnc(C2CCCO2)s1
InChIInChI=1S/C11H12F3NO3S2/c12-11(13,14)19-5-4-18-10(16)8-6-15-9(20-8)7-2-1-3-17-7/h6-7H,1-5H2
InChIKeyNWLKMSVCUHDHTM-UHFFFAOYSA-N
MW327.35 g/mol
LogP3.40
Rot. Bonds5

About 2-(trifluoromethylsulfanyl)ethyl 2-(oxolan-2-yl)-1,3-thiazole-5-carboxylate

2-(trifluoromethylsulfanyl)ethyl 2-(oxolan-2-yl)-1,3-thiazole-5-carboxylate (PubChem CID 166220428) has the molecular formula C11H12F3NO3S2 and a molecular weight of 327.35 g/mol. Its IUPAC name is 2-(trifluoromethylsulfanyl)ethyl 2-(oxolan-2-yl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name2-(trifluoromethylsulfanyl)ethyl 2-(oxolan-2-yl)-1,3-thiazole-5-carboxylate
PubChem CID166220428
Molecular FormulaC11H12F3NO3S2
Molecular Weight327.35 g/mol
Exact Mass327.02
IUPAC Name2-(trifluoromethylsulfanyl)ethyl 2-(oxolan-2-yl)-1,3-thiazole-5-carboxylate
SMILESO=C(OCCSC(F)(F)F)c1cnc(C2CCCO2)s1
InChIInChI=1S/C11H12F3NO3S2/c12-11(13,14)19-5-4-18-10(16)8-6-15-9(20-8)7-2-1-3-17-7/h6-7H,1-5H2
InChIKeyNWLKMSVCUHDHTM-UHFFFAOYSA-N
XLogP3.40
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.35
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(trifluoromethylsulfanyl)ethyl 2-(oxolan-2-yl)-1,3-thiazole-5-carboxylate?
The IUPAC name of 2-(trifluoromethylsulfanyl)ethyl 2-(oxolan-2-yl)-1,3-thiazole-5-carboxylate (CID 166220428) is 2-(trifluoromethylsulfanyl)ethyl 2-(oxolan-2-yl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for 2-(trifluoromethylsulfanyl)ethyl 2-(oxolan-2-yl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for 2-(trifluoromethylsulfanyl)ethyl 2-(oxolan-2-yl)-1,3-thiazole-5-carboxylate is O=C(OCCSC(F)(F)F)c1cnc(C2CCCO2)s1.
What is the InChIKey of 2-(trifluoromethylsulfanyl)ethyl 2-(oxolan-2-yl)-1,3-thiazole-5-carboxylate?
The InChIKey is NWLKMSVCUHDHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO3S2/c12-11(13,14)19-5-4-18-10(16)8-6-15-9(20-8)7-2-1-3-17-7/h6-7H,1-5H2.
What are the key properties of 2-(trifluoromethylsulfanyl)ethyl 2-(oxolan-2-yl)-1,3-thiazole-5-carboxylate?
2-(trifluoromethylsulfanyl)ethyl 2-(oxolan-2-yl)-1,3-thiazole-5-carboxylate has a molecular weight of 327.35 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethylsulfanyl)ethyl 2-(oxolan-2-yl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 166220428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).