methyl [3-cyclopentyl-5-(trifluoromethyl)-1,2-thiazol-4-yl]methanesulfonate

C11H14F3NO3S2 — CID 174994169

IUPACmethyl [3-cyclopentyl-5-(trifluoromethyl)-1,2-thiazol-4-yl]methanesulfonate
SMILESCOS(=O)(=O)Cc1c(C2CCCC2)nsc1C(F)(F)F
InChIInChI=1S/C11H14F3NO3S2/c1-18-20(16,17)6-8-9(7-4-2-3-5-7)15-19-10(8)11(12,13)14/h7H,2-6H2,1H3
InChIKeyONOKHEZXUZAGTP-UHFFFAOYSA-N
MW329.37 g/mol
LogP3.30
Rot. Bonds4

About methyl [3-cyclopentyl-5-(trifluoromethyl)-1,2-thiazol-4-yl]methanesulfonate

methyl [3-cyclopentyl-5-(trifluoromethyl)-1,2-thiazol-4-yl]methanesulfonate (PubChem CID 174994169) has the molecular formula C11H14F3NO3S2 and a molecular weight of 329.37 g/mol. Its IUPAC name is methyl [3-cyclopentyl-5-(trifluoromethyl)-1,2-thiazol-4-yl]methanesulfonate.

Molecular Properties

Compound Namemethyl [3-cyclopentyl-5-(trifluoromethyl)-1,2-thiazol-4-yl]methanesulfonate
PubChem CID174994169
Molecular FormulaC11H14F3NO3S2
Molecular Weight329.37 g/mol
Exact Mass329.04
IUPAC Namemethyl [3-cyclopentyl-5-(trifluoromethyl)-1,2-thiazol-4-yl]methanesulfonate
SMILESCOS(=O)(=O)Cc1c(C2CCCC2)nsc1C(F)(F)F
InChIInChI=1S/C11H14F3NO3S2/c1-18-20(16,17)6-8-9(7-4-2-3-5-7)15-19-10(8)11(12,13)14/h7H,2-6H2,1H3
InChIKeyONOKHEZXUZAGTP-UHFFFAOYSA-N
XLogP3.30
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl [3-cyclopentyl-5-(trifluoromethyl)-1,2-thiazol-4-yl]methanesulfonate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl [3-cyclopentyl-5-(trifluoromethyl)-1,2-thiazol-4-yl]methanesulfonate?
The IUPAC name of methyl [3-cyclopentyl-5-(trifluoromethyl)-1,2-thiazol-4-yl]methanesulfonate (CID 174994169) is methyl [3-cyclopentyl-5-(trifluoromethyl)-1,2-thiazol-4-yl]methanesulfonate.
What is the SMILES notation for methyl [3-cyclopentyl-5-(trifluoromethyl)-1,2-thiazol-4-yl]methanesulfonate?
The canonical SMILES for methyl [3-cyclopentyl-5-(trifluoromethyl)-1,2-thiazol-4-yl]methanesulfonate is COS(=O)(=O)Cc1c(C2CCCC2)nsc1C(F)(F)F.
What is the InChIKey of methyl [3-cyclopentyl-5-(trifluoromethyl)-1,2-thiazol-4-yl]methanesulfonate?
The InChIKey is ONOKHEZXUZAGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO3S2/c1-18-20(16,17)6-8-9(7-4-2-3-5-7)15-19-10(8)11(12,13)14/h7H,2-6H2,1H3.
What are the key properties of methyl [3-cyclopentyl-5-(trifluoromethyl)-1,2-thiazol-4-yl]methanesulfonate?
methyl [3-cyclopentyl-5-(trifluoromethyl)-1,2-thiazol-4-yl]methanesulfonate has a molecular weight of 329.37 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [3-cyclopentyl-5-(trifluoromethyl)-1,2-thiazol-4-yl]methanesulfonate is sourced from PubChem (CID 174994169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).