2-(2-ethylsulfanyl-1,3-thiazol-5-yl)-1,1,1-trifluorobutan-2-ol

C9H12F3NOS2 — CID 71168196

IUPAC2-(2-ethylsulfanyl-1,3-thiazol-5-yl)-1,1,1-trifluorobutan-2-ol
SMILESCCSc1ncc(C(O)(CC)C(F)(F)F)s1
InChIInChI=1S/C9H12F3NOS2/c1-3-8(14,9(10,11)12)6-5-13-7(16-6)15-4-2/h5,14H,3-4H2,1-2H3
InChIKeyPEADODMHNRDPND-UHFFFAOYSA-N
MW271.33 g/mol
LogP3.41
Rot. Bonds4

About 2-(2-ethylsulfanyl-1,3-thiazol-5-yl)-1,1,1-trifluorobutan-2-ol

2-(2-ethylsulfanyl-1,3-thiazol-5-yl)-1,1,1-trifluorobutan-2-ol (PubChem CID 71168196) has the molecular formula C9H12F3NOS2 and a molecular weight of 271.33 g/mol. Its IUPAC name is 2-(2-ethylsulfanyl-1,3-thiazol-5-yl)-1,1,1-trifluorobutan-2-ol.

Molecular Properties

Compound Name2-(2-ethylsulfanyl-1,3-thiazol-5-yl)-1,1,1-trifluorobutan-2-ol
PubChem CID71168196
Molecular FormulaC9H12F3NOS2
Molecular Weight271.33 g/mol
Exact Mass271.03
IUPAC Name2-(2-ethylsulfanyl-1,3-thiazol-5-yl)-1,1,1-trifluorobutan-2-ol
SMILESCCSc1ncc(C(O)(CC)C(F)(F)F)s1
InChIInChI=1S/C9H12F3NOS2/c1-3-8(14,9(10,11)12)6-5-13-7(16-6)15-4-2/h5,14H,3-4H2,1-2H3
InChIKeyPEADODMHNRDPND-UHFFFAOYSA-N
XLogP3.41
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.33
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylsulfanyl-1,3-thiazol-5-yl)-1,1,1-trifluorobutan-2-ol?
The IUPAC name of 2-(2-ethylsulfanyl-1,3-thiazol-5-yl)-1,1,1-trifluorobutan-2-ol (CID 71168196) is 2-(2-ethylsulfanyl-1,3-thiazol-5-yl)-1,1,1-trifluorobutan-2-ol.
What is the SMILES notation for 2-(2-ethylsulfanyl-1,3-thiazol-5-yl)-1,1,1-trifluorobutan-2-ol?
The canonical SMILES for 2-(2-ethylsulfanyl-1,3-thiazol-5-yl)-1,1,1-trifluorobutan-2-ol is CCSc1ncc(C(O)(CC)C(F)(F)F)s1.
What is the InChIKey of 2-(2-ethylsulfanyl-1,3-thiazol-5-yl)-1,1,1-trifluorobutan-2-ol?
The InChIKey is PEADODMHNRDPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NOS2/c1-3-8(14,9(10,11)12)6-5-13-7(16-6)15-4-2/h5,14H,3-4H2,1-2H3.
What are the key properties of 2-(2-ethylsulfanyl-1,3-thiazol-5-yl)-1,1,1-trifluorobutan-2-ol?
2-(2-ethylsulfanyl-1,3-thiazol-5-yl)-1,1,1-trifluorobutan-2-ol has a molecular weight of 271.33 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylsulfanyl-1,3-thiazol-5-yl)-1,1,1-trifluorobutan-2-ol is sourced from PubChem (CID 71168196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).