4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol

C8H9F3O2S — CID 5232647

IUPAC4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol
SMILESOC(CC(O)C(F)(F)F)c1cccs1
InChIInChI=1S/C8H9F3O2S/c9-8(10,11)7(13)4-5(12)6-2-1-3-14-6/h1-3,5,7,12-13H,4H2
InChIKeyXFDDWCRNUFRCDU-UHFFFAOYSA-N
MW226.22 g/mol
LogP2.09
Rot. Bonds3

About 4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol

4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol (PubChem CID 5232647) has the molecular formula C8H9F3O2S and a molecular weight of 226.22 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol.

Molecular Properties

Compound Name4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol
PubChem CID5232647
Molecular FormulaC8H9F3O2S
Molecular Weight226.22 g/mol
Exact Mass226.03
IUPAC Name4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol
SMILESOC(CC(O)C(F)(F)F)c1cccs1
InChIInChI=1S/C8H9F3O2S/c9-8(10,11)7(13)4-5(12)6-2-1-3-14-6/h1-3,5,7,12-13H,4H2
InChIKeyXFDDWCRNUFRCDU-UHFFFAOYSA-N
XLogP2.09
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.22
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol?
The IUPAC name of 4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol (CID 5232647) is 4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol.
What is the SMILES notation for 4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol?
The canonical SMILES for 4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol is OC(CC(O)C(F)(F)F)c1cccs1.
What is the InChIKey of 4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol?
The InChIKey is XFDDWCRNUFRCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3O2S/c9-8(10,11)7(13)4-5(12)6-2-1-3-14-6/h1-3,5,7,12-13H,4H2.
What are the key properties of 4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol?
4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol has a molecular weight of 226.22 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol is sourced from PubChem (CID 5232647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).