3-(2,2,2-trifluoroethoxy)propane-1-thiol

C5H9F3OS — CID 61491423

IUPAC3-(2,2,2-trifluoroethoxy)propane-1-thiol
SMILESFC(F)(F)COCCCS
InChIInChI=1S/C5H9F3OS/c6-5(7,8)4-9-2-1-3-10/h10H,1-4H2
InChIKeyPQLJCGVCIJIXNC-UHFFFAOYSA-N
MW174.19 g/mol
LogP1.89
Rot. Bonds4

About 3-(2,2,2-trifluoroethoxy)propane-1-thiol

3-(2,2,2-trifluoroethoxy)propane-1-thiol (PubChem CID 61491423) has the molecular formula C5H9F3OS and a molecular weight of 174.19 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroethoxy)propane-1-thiol.

Molecular Properties

Compound Name3-(2,2,2-trifluoroethoxy)propane-1-thiol
PubChem CID61491423
Molecular FormulaC5H9F3OS
Molecular Weight174.19 g/mol
Exact Mass174.03
IUPAC Name3-(2,2,2-trifluoroethoxy)propane-1-thiol
SMILESFC(F)(F)COCCCS
InChIInChI=1S/C5H9F3OS/c6-5(7,8)4-9-2-1-3-10/h10H,1-4H2
InChIKeyPQLJCGVCIJIXNC-UHFFFAOYSA-N
XLogP1.89
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.19
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-(2,2,2-trifluoroethoxy)propane-1-thiol 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 3-(2,2,2-trifluoroethoxy)propane-1-thiol?
The IUPAC name of 3-(2,2,2-trifluoroethoxy)propane-1-thiol (CID 61491423) is 3-(2,2,2-trifluoroethoxy)propane-1-thiol.
What is the SMILES notation for 3-(2,2,2-trifluoroethoxy)propane-1-thiol?
The canonical SMILES for 3-(2,2,2-trifluoroethoxy)propane-1-thiol is FC(F)(F)COCCCS.
What is the InChIKey of 3-(2,2,2-trifluoroethoxy)propane-1-thiol?
The InChIKey is PQLJCGVCIJIXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F3OS/c6-5(7,8)4-9-2-1-3-10/h10H,1-4H2.
What are the key properties of 3-(2,2,2-trifluoroethoxy)propane-1-thiol?
3-(2,2,2-trifluoroethoxy)propane-1-thiol has a molecular weight of 174.19 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trifluoroethoxy)propane-1-thiol is sourced from PubChem (CID 61491423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).