4-ethyl-3-fluorothiane-4-carboxylic acid

C8H13FO2S — CID 84772420

IUPAC4-ethyl-3-fluorothiane-4-carboxylic acid
SMILESCCC1(C(=O)O)CCSCC1F
InChIInChI=1S/C8H13FO2S/c1-2-8(7(10)11)3-4-12-5-6(8)9/h6H,2-5H2,1H3,(H,10,11)
InChIKeyNCAVSVCTFSURBW-UHFFFAOYSA-N
MW192.25 g/mol
LogP1.94
Rot. Bonds2

About 4-ethyl-3-fluorothiane-4-carboxylic acid

4-ethyl-3-fluorothiane-4-carboxylic acid (PubChem CID 84772420) has the molecular formula C8H13FO2S and a molecular weight of 192.25 g/mol. Its IUPAC name is 4-ethyl-3-fluorothiane-4-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-3-fluorothiane-4-carboxylic acid
PubChem CID84772420
Molecular FormulaC8H13FO2S
Molecular Weight192.25 g/mol
Exact Mass192.06
IUPAC Name4-ethyl-3-fluorothiane-4-carboxylic acid
SMILESCCC1(C(=O)O)CCSCC1F
InChIInChI=1S/C8H13FO2S/c1-2-8(7(10)11)3-4-12-5-6(8)9/h6H,2-5H2,1H3,(H,10,11)
InChIKeyNCAVSVCTFSURBW-UHFFFAOYSA-N
XLogP1.94
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.25
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-fluorothiane-4-carboxylic acid?
The IUPAC name of 4-ethyl-3-fluorothiane-4-carboxylic acid (CID 84772420) is 4-ethyl-3-fluorothiane-4-carboxylic acid.
What is the SMILES notation for 4-ethyl-3-fluorothiane-4-carboxylic acid?
The canonical SMILES for 4-ethyl-3-fluorothiane-4-carboxylic acid is CCC1(C(=O)O)CCSCC1F.
What is the InChIKey of 4-ethyl-3-fluorothiane-4-carboxylic acid?
The InChIKey is NCAVSVCTFSURBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13FO2S/c1-2-8(7(10)11)3-4-12-5-6(8)9/h6H,2-5H2,1H3,(H,10,11).
What are the key properties of 4-ethyl-3-fluorothiane-4-carboxylic acid?
4-ethyl-3-fluorothiane-4-carboxylic acid has a molecular weight of 192.25 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-fluorothiane-4-carboxylic acid is sourced from PubChem (CID 84772420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).