1,1,1-trifluoro-3-(2-methoxyethylsulfanyl)propan-2-ol

C6H11F3O2S — CID 63899410

IUPAC1,1,1-trifluoro-3-(2-methoxyethylsulfanyl)propan-2-ol
SMILESCOCCSCC(O)C(F)(F)F
InChIInChI=1S/C6H11F3O2S/c1-11-2-3-12-4-5(10)6(7,8)9/h5,10H,2-4H2,1H3
InChIKeyKLLDBUFUUHGOFX-UHFFFAOYSA-N
MW204.21 g/mol
LogP1.29
Rot. Bonds5

About 1,1,1-trifluoro-3-(2-methoxyethylsulfanyl)propan-2-ol

1,1,1-trifluoro-3-(2-methoxyethylsulfanyl)propan-2-ol (PubChem CID 63899410) has the molecular formula C6H11F3O2S and a molecular weight of 204.21 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-(2-methoxyethylsulfanyl)propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-(2-methoxyethylsulfanyl)propan-2-ol
PubChem CID63899410
Molecular FormulaC6H11F3O2S
Molecular Weight204.21 g/mol
Exact Mass204.04
IUPAC Name1,1,1-trifluoro-3-(2-methoxyethylsulfanyl)propan-2-ol
SMILESCOCCSCC(O)C(F)(F)F
InChIInChI=1S/C6H11F3O2S/c1-11-2-3-12-4-5(10)6(7,8)9/h5,10H,2-4H2,1H3
InChIKeyKLLDBUFUUHGOFX-UHFFFAOYSA-N
XLogP1.29
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.21
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,1,1-trifluoro-3-(2-methoxyethylsulfanyl)propan-2-ol 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 1,1,1-trifluoro-3-(2-methoxyethylsulfanyl)propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-(2-methoxyethylsulfanyl)propan-2-ol (CID 63899410) is 1,1,1-trifluoro-3-(2-methoxyethylsulfanyl)propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-(2-methoxyethylsulfanyl)propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-(2-methoxyethylsulfanyl)propan-2-ol is COCCSCC(O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-(2-methoxyethylsulfanyl)propan-2-ol?
The InChIKey is KLLDBUFUUHGOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F3O2S/c1-11-2-3-12-4-5(10)6(7,8)9/h5,10H,2-4H2,1H3.
What are the key properties of 1,1,1-trifluoro-3-(2-methoxyethylsulfanyl)propan-2-ol?
1,1,1-trifluoro-3-(2-methoxyethylsulfanyl)propan-2-ol has a molecular weight of 204.21 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-(2-methoxyethylsulfanyl)propan-2-ol is sourced from PubChem (CID 63899410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).