1-(1,3-thiazol-2-yl)ethyl trifluoromethanesulfonate

C6H6F3NO3S2 — CID 102621429

IUPAC1-(1,3-thiazol-2-yl)ethyl trifluoromethanesulfonate
SMILESCC(OS(=O)(=O)C(F)(F)F)c1nccs1
InChIInChI=1S/C6H6F3NO3S2/c1-4(5-10-2-3-14-5)13-15(11,12)6(7,8)9/h2-4H,1H3
InChIKeyHBADPAAXDYAZRS-UHFFFAOYSA-N
MW261.25 g/mol
LogP2.07
Rot. Bonds3

About 1-(1,3-thiazol-2-yl)ethyl trifluoromethanesulfonate

1-(1,3-thiazol-2-yl)ethyl trifluoromethanesulfonate (PubChem CID 102621429) has the molecular formula C6H6F3NO3S2 and a molecular weight of 261.25 g/mol. Its IUPAC name is 1-(1,3-thiazol-2-yl)ethyl trifluoromethanesulfonate.

Molecular Properties

Compound Name1-(1,3-thiazol-2-yl)ethyl trifluoromethanesulfonate
PubChem CID102621429
Molecular FormulaC6H6F3NO3S2
Molecular Weight261.25 g/mol
Exact Mass260.97
IUPAC Name1-(1,3-thiazol-2-yl)ethyl trifluoromethanesulfonate
SMILESCC(OS(=O)(=O)C(F)(F)F)c1nccs1
InChIInChI=1S/C6H6F3NO3S2/c1-4(5-10-2-3-14-5)13-15(11,12)6(7,8)9/h2-4H,1H3
InChIKeyHBADPAAXDYAZRS-UHFFFAOYSA-N
XLogP2.07
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.25
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 1-(1,3-thiazol-2-yl)ethyl trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1,3-Thiazol-2-yl)ethan-1-ol
CID 9989295
(1S)-1-(1,3-thiazol-2-yl)ethan-1-ol
CID 10796762
(1R)-1-(1,3-thiazol-2-yl)ethan-1-ol
CID 11423603
2-(1,3-Thiazol-2-yl)ethyl methanesulfonate
CID 20202739
2,2,2-Trifluoro-1-(1,3-thiazol-2-yl)ethan-1-ol
CID 50990575
[2,2,2-Trifluoro-1-(1,3-thiazol-2-yl)ethyl] nitrate
CID 11287611
2-Thiazolemethanol, alpha-methyl-alpha-(trifluoromethyl)-
CID 12992809
CID 58450350
CID 58450350
2,2-Difluoro-1-(1,3-thiazol-2-yl)ethan-1-ol
CID 67431895
2-(2,2,2-Trifluoro-1-methoxyethyl)-1,3-thiazole
CID 68216031
1-(1,3-Thiazol-2-yl)ethenyl trifluoromethanesulfonate
CID 124139288
Bis(trifluoromethylsulfonyl)azanide;3-(2-methoxypropyl)-1,3-thiazol-3-ium
CID 140134400

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-thiazol-2-yl)ethyl trifluoromethanesulfonate?
The IUPAC name of 1-(1,3-thiazol-2-yl)ethyl trifluoromethanesulfonate (CID 102621429) is 1-(1,3-thiazol-2-yl)ethyl trifluoromethanesulfonate.
What is the SMILES notation for 1-(1,3-thiazol-2-yl)ethyl trifluoromethanesulfonate?
The canonical SMILES for 1-(1,3-thiazol-2-yl)ethyl trifluoromethanesulfonate is CC(OS(=O)(=O)C(F)(F)F)c1nccs1.
What is the InChIKey of 1-(1,3-thiazol-2-yl)ethyl trifluoromethanesulfonate?
The InChIKey is HBADPAAXDYAZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3NO3S2/c1-4(5-10-2-3-14-5)13-15(11,12)6(7,8)9/h2-4H,1H3.
What are the key properties of 1-(1,3-thiazol-2-yl)ethyl trifluoromethanesulfonate?
1-(1,3-thiazol-2-yl)ethyl trifluoromethanesulfonate has a molecular weight of 261.25 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-thiazol-2-yl)ethyl trifluoromethanesulfonate is sourced from PubChem (CID 102621429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).