4-(2,2,2-trifluoroethyl)thiolane-3-carboxylic acid

C7H9F3O2S — CID 84783370

IUPAC4-(2,2,2-trifluoroethyl)thiolane-3-carboxylic acid
SMILESO=C(O)C1CSCC1CC(F)(F)F
InChIInChI=1S/C7H9F3O2S/c8-7(9,10)1-4-2-13-3-5(4)6(11)12/h4-5H,1-3H2,(H,11,12)
InChIKeyHSIBNTQBLZUHOQ-UHFFFAOYSA-N
MW214.21 g/mol
LogP2.00
Rot. Bonds2

About 4-(2,2,2-trifluoroethyl)thiolane-3-carboxylic acid

4-(2,2,2-trifluoroethyl)thiolane-3-carboxylic acid (PubChem CID 84783370) has the molecular formula C7H9F3O2S and a molecular weight of 214.21 g/mol. Its IUPAC name is 4-(2,2,2-trifluoroethyl)thiolane-3-carboxylic acid.

Molecular Properties

Compound Name4-(2,2,2-trifluoroethyl)thiolane-3-carboxylic acid
PubChem CID84783370
Molecular FormulaC7H9F3O2S
Molecular Weight214.21 g/mol
Exact Mass214.03
IUPAC Name4-(2,2,2-trifluoroethyl)thiolane-3-carboxylic acid
SMILESO=C(O)C1CSCC1CC(F)(F)F
InChIInChI=1S/C7H9F3O2S/c8-7(9,10)1-4-2-13-3-5(4)6(11)12/h4-5H,1-3H2,(H,11,12)
InChIKeyHSIBNTQBLZUHOQ-UHFFFAOYSA-N
XLogP2.00
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.21
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2,2-trifluoroethyl)thiolane-3-carboxylic acid?
The IUPAC name of 4-(2,2,2-trifluoroethyl)thiolane-3-carboxylic acid (CID 84783370) is 4-(2,2,2-trifluoroethyl)thiolane-3-carboxylic acid.
What is the SMILES notation for 4-(2,2,2-trifluoroethyl)thiolane-3-carboxylic acid?
The canonical SMILES for 4-(2,2,2-trifluoroethyl)thiolane-3-carboxylic acid is O=C(O)C1CSCC1CC(F)(F)F.
What is the InChIKey of 4-(2,2,2-trifluoroethyl)thiolane-3-carboxylic acid?
The InChIKey is HSIBNTQBLZUHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3O2S/c8-7(9,10)1-4-2-13-3-5(4)6(11)12/h4-5H,1-3H2,(H,11,12).
What are the key properties of 4-(2,2,2-trifluoroethyl)thiolane-3-carboxylic acid?
4-(2,2,2-trifluoroethyl)thiolane-3-carboxylic acid has a molecular weight of 214.21 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,2-trifluoroethyl)thiolane-3-carboxylic acid is sourced from PubChem (CID 84783370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).