3,3,4-trifluorothiane-4-carboxylic acid

C6H7F3O2S — CID 84775700

IUPAC3,3,4-trifluorothiane-4-carboxylic acid
SMILESO=C(O)C1(F)CCSCC1(F)F
InChIInChI=1S/C6H7F3O2S/c7-5(4(10)11)1-2-12-3-6(5,8)9/h1-3H2,(H,10,11)
InChIKeyLNGFWGBAYCTXGI-UHFFFAOYSA-N
MW200.18 g/mol
LogP1.55
Rot. Bonds1

About 3,3,4-trifluorothiane-4-carboxylic acid

3,3,4-trifluorothiane-4-carboxylic acid (PubChem CID 84775700) has the molecular formula C6H7F3O2S and a molecular weight of 200.18 g/mol. Its IUPAC name is 3,3,4-trifluorothiane-4-carboxylic acid.

Molecular Properties

Compound Name3,3,4-trifluorothiane-4-carboxylic acid
PubChem CID84775700
Molecular FormulaC6H7F3O2S
Molecular Weight200.18 g/mol
Exact Mass200.01
IUPAC Name3,3,4-trifluorothiane-4-carboxylic acid
SMILESO=C(O)C1(F)CCSCC1(F)F
InChIInChI=1S/C6H7F3O2S/c7-5(4(10)11)1-2-12-3-6(5,8)9/h1-3H2,(H,10,11)
InChIKeyLNGFWGBAYCTXGI-UHFFFAOYSA-N
XLogP1.55
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.18
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3,4-trifluorothiane-4-carboxylic acid?
The IUPAC name of 3,3,4-trifluorothiane-4-carboxylic acid (CID 84775700) is 3,3,4-trifluorothiane-4-carboxylic acid.
What is the SMILES notation for 3,3,4-trifluorothiane-4-carboxylic acid?
The canonical SMILES for 3,3,4-trifluorothiane-4-carboxylic acid is O=C(O)C1(F)CCSCC1(F)F.
What is the InChIKey of 3,3,4-trifluorothiane-4-carboxylic acid?
The InChIKey is LNGFWGBAYCTXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3O2S/c7-5(4(10)11)1-2-12-3-6(5,8)9/h1-3H2,(H,10,11).
What are the key properties of 3,3,4-trifluorothiane-4-carboxylic acid?
3,3,4-trifluorothiane-4-carboxylic acid has a molecular weight of 200.18 g/mol, XLogP of 1.55, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4-trifluorothiane-4-carboxylic acid is sourced from PubChem (CID 84775700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).