2,2,2-trifluoro-1-(thian-4-yl)ethanol

C7H11F3OS — CID 67403439

IUPAC2,2,2-trifluoro-1-(thian-4-yl)ethanol
SMILESOC(C1CCSCC1)C(F)(F)F
InChIInChI=1S/C7H11F3OS/c8-7(9,10)6(11)5-1-3-12-4-2-5/h5-6,11H,1-4H2
InChIKeyUFUBDZYCMSZUQH-UHFFFAOYSA-N
MW200.22 g/mol
LogP2.05
Rot. Bonds1

About 2,2,2-trifluoro-1-(thian-4-yl)ethanol

2,2,2-trifluoro-1-(thian-4-yl)ethanol (PubChem CID 67403439) has the molecular formula C7H11F3OS and a molecular weight of 200.22 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(thian-4-yl)ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(thian-4-yl)ethanol
PubChem CID67403439
Molecular FormulaC7H11F3OS
Molecular Weight200.22 g/mol
Exact Mass200.05
IUPAC Name2,2,2-trifluoro-1-(thian-4-yl)ethanol
SMILESOC(C1CCSCC1)C(F)(F)F
InChIInChI=1S/C7H11F3OS/c8-7(9,10)6(11)5-1-3-12-4-2-5/h5-6,11H,1-4H2
InChIKeyUFUBDZYCMSZUQH-UHFFFAOYSA-N
XLogP2.05
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.22
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(thian-4-yl)ethanol?
The IUPAC name of 2,2,2-trifluoro-1-(thian-4-yl)ethanol (CID 67403439) is 2,2,2-trifluoro-1-(thian-4-yl)ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-(thian-4-yl)ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-(thian-4-yl)ethanol is OC(C1CCSCC1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-(thian-4-yl)ethanol?
The InChIKey is UFUBDZYCMSZUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3OS/c8-7(9,10)6(11)5-1-3-12-4-2-5/h5-6,11H,1-4H2.
What are the key properties of 2,2,2-trifluoro-1-(thian-4-yl)ethanol?
2,2,2-trifluoro-1-(thian-4-yl)ethanol has a molecular weight of 200.22 g/mol, XLogP of 2.05, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(thian-4-yl)ethanol is sourced from PubChem (CID 67403439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).