2-(3,3,3-trifluoropropyl)thiolane-2-carboxylic acid

C8H11F3O2S — CID 83173490

IUPAC2-(3,3,3-trifluoropropyl)thiolane-2-carboxylic acid
SMILESO=C(O)C1(CCC(F)(F)F)CCCS1
InChIInChI=1S/C8H11F3O2S/c9-8(10,11)4-3-7(6(12)13)2-1-5-14-7/h1-5H2,(H,12,13)
InChIKeyBJHNQOVNBJCDLN-UHFFFAOYSA-N
MW228.23 g/mol
LogP2.68
Rot. Bonds3

About 2-(3,3,3-trifluoropropyl)thiolane-2-carboxylic acid

2-(3,3,3-trifluoropropyl)thiolane-2-carboxylic acid (PubChem CID 83173490) has the molecular formula C8H11F3O2S and a molecular weight of 228.23 g/mol. Its IUPAC name is 2-(3,3,3-trifluoropropyl)thiolane-2-carboxylic acid.

Molecular Properties

Compound Name2-(3,3,3-trifluoropropyl)thiolane-2-carboxylic acid
PubChem CID83173490
Molecular FormulaC8H11F3O2S
Molecular Weight228.23 g/mol
Exact Mass228.04
IUPAC Name2-(3,3,3-trifluoropropyl)thiolane-2-carboxylic acid
SMILESO=C(O)C1(CCC(F)(F)F)CCCS1
InChIInChI=1S/C8H11F3O2S/c9-8(10,11)4-3-7(6(12)13)2-1-5-14-7/h1-5H2,(H,12,13)
InChIKeyBJHNQOVNBJCDLN-UHFFFAOYSA-N
XLogP2.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.23
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3,3-trifluoropropyl)thiolane-2-carboxylic acid?
The IUPAC name of 2-(3,3,3-trifluoropropyl)thiolane-2-carboxylic acid (CID 83173490) is 2-(3,3,3-trifluoropropyl)thiolane-2-carboxylic acid.
What is the SMILES notation for 2-(3,3,3-trifluoropropyl)thiolane-2-carboxylic acid?
The canonical SMILES for 2-(3,3,3-trifluoropropyl)thiolane-2-carboxylic acid is O=C(O)C1(CCC(F)(F)F)CCCS1.
What is the InChIKey of 2-(3,3,3-trifluoropropyl)thiolane-2-carboxylic acid?
The InChIKey is BJHNQOVNBJCDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O2S/c9-8(10,11)4-3-7(6(12)13)2-1-5-14-7/h1-5H2,(H,12,13).
What are the key properties of 2-(3,3,3-trifluoropropyl)thiolane-2-carboxylic acid?
2-(3,3,3-trifluoropropyl)thiolane-2-carboxylic acid has a molecular weight of 228.23 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,3-trifluoropropyl)thiolane-2-carboxylic acid is sourced from PubChem (CID 83173490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).