3-(fluoromethyl)thiane-3-carboxylic acid

C7H11FO2S — CID 84767637

IUPAC3-(fluoromethyl)thiane-3-carboxylic acid
SMILESO=C(O)C1(CF)CCCSC1
InChIInChI=1S/C7H11FO2S/c8-4-7(6(9)10)2-1-3-11-5-7/h1-5H2,(H,9,10)
InChIKeyDZASEZCKUTYCAB-UHFFFAOYSA-N
MW178.23 g/mol
LogP1.55
Rot. Bonds2

About 3-(fluoromethyl)thiane-3-carboxylic acid

3-(fluoromethyl)thiane-3-carboxylic acid (PubChem CID 84767637) has the molecular formula C7H11FO2S and a molecular weight of 178.23 g/mol. Its IUPAC name is 3-(fluoromethyl)thiane-3-carboxylic acid.

Molecular Properties

Compound Name3-(fluoromethyl)thiane-3-carboxylic acid
PubChem CID84767637
Molecular FormulaC7H11FO2S
Molecular Weight178.23 g/mol
Exact Mass178.05
IUPAC Name3-(fluoromethyl)thiane-3-carboxylic acid
SMILESO=C(O)C1(CF)CCCSC1
InChIInChI=1S/C7H11FO2S/c8-4-7(6(9)10)2-1-3-11-5-7/h1-5H2,(H,9,10)
InChIKeyDZASEZCKUTYCAB-UHFFFAOYSA-N
XLogP1.55
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(fluoromethyl)thiane-3-carboxylic acid?
The IUPAC name of 3-(fluoromethyl)thiane-3-carboxylic acid (CID 84767637) is 3-(fluoromethyl)thiane-3-carboxylic acid.
What is the SMILES notation for 3-(fluoromethyl)thiane-3-carboxylic acid?
The canonical SMILES for 3-(fluoromethyl)thiane-3-carboxylic acid is O=C(O)C1(CF)CCCSC1.
What is the InChIKey of 3-(fluoromethyl)thiane-3-carboxylic acid?
The InChIKey is DZASEZCKUTYCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11FO2S/c8-4-7(6(9)10)2-1-3-11-5-7/h1-5H2,(H,9,10).
What are the key properties of 3-(fluoromethyl)thiane-3-carboxylic acid?
3-(fluoromethyl)thiane-3-carboxylic acid has a molecular weight of 178.23 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(fluoromethyl)thiane-3-carboxylic acid is sourced from PubChem (CID 84767637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).