4-(2-fluoroethyl)thiolane-3-carboxylic acid

C7H11FO2S — CID 115015159

IUPAC4-(2-fluoroethyl)thiolane-3-carboxylic acid
SMILESO=C(O)C1CSCC1CCF
InChIInChI=1S/C7H11FO2S/c8-2-1-5-3-11-4-6(5)7(9)10/h5-6H,1-4H2,(H,9,10)
InChIKeyPQNVIPWWCZRHMX-UHFFFAOYSA-N
MW178.23 g/mol
LogP1.41
Rot. Bonds3

About 4-(2-fluoroethyl)thiolane-3-carboxylic acid

4-(2-fluoroethyl)thiolane-3-carboxylic acid (PubChem CID 115015159) has the molecular formula C7H11FO2S and a molecular weight of 178.23 g/mol. Its IUPAC name is 4-(2-fluoroethyl)thiolane-3-carboxylic acid.

Molecular Properties

Compound Name4-(2-fluoroethyl)thiolane-3-carboxylic acid
PubChem CID115015159
Molecular FormulaC7H11FO2S
Molecular Weight178.23 g/mol
Exact Mass178.05
IUPAC Name4-(2-fluoroethyl)thiolane-3-carboxylic acid
SMILESO=C(O)C1CSCC1CCF
InChIInChI=1S/C7H11FO2S/c8-2-1-5-3-11-4-6(5)7(9)10/h5-6H,1-4H2,(H,9,10)
InChIKeyPQNVIPWWCZRHMX-UHFFFAOYSA-N
XLogP1.41
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-Fluoropentylsulfanyl)-4-methylpentanoic acid
CID 87339766
2-(5-Fluoropentylsulfanyl)-4-methylpentanoic acid
CID 87340541
2-(4-Fluorobutylsulfanyl)-4-methylpentanoic acid
CID 87341721
2-(3-Fluoropropylsulfanyl)-4-methylpentanoic acid
CID 87342297
2-(Trifluoromethyl)thiolane-2-carboxylic acid
CID 177001668
2-Fluoro-2-(thian-4-yl)acetic acid
CID 81358493
2-(Trifluoromethyl)thiolane-3-carboxylic acid
CID 82397533
2-(3,3,3-Trifluoropropyl)thiolane-2-carboxylic acid
CID 83173490
2-(2-Fluoroethyl)thiolane-2-carboxylic acid
CID 83173674
2-(3-Fluoropropyl)thiolane-2-carboxylic acid
CID 83173771
2-(2,2,2-Trifluoroethyl)thiolane-2-carboxylic acid
CID 83174123
2-(2,2-Difluoroethyl)thiolane-2-carboxylic acid
CID 83174225

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoroethyl)thiolane-3-carboxylic acid?
The IUPAC name of 4-(2-fluoroethyl)thiolane-3-carboxylic acid (CID 115015159) is 4-(2-fluoroethyl)thiolane-3-carboxylic acid.
What is the SMILES notation for 4-(2-fluoroethyl)thiolane-3-carboxylic acid?
The canonical SMILES for 4-(2-fluoroethyl)thiolane-3-carboxylic acid is O=C(O)C1CSCC1CCF.
What is the InChIKey of 4-(2-fluoroethyl)thiolane-3-carboxylic acid?
The InChIKey is PQNVIPWWCZRHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11FO2S/c8-2-1-5-3-11-4-6(5)7(9)10/h5-6H,1-4H2,(H,9,10).
What are the key properties of 4-(2-fluoroethyl)thiolane-3-carboxylic acid?
4-(2-fluoroethyl)thiolane-3-carboxylic acid has a molecular weight of 178.23 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoroethyl)thiolane-3-carboxylic acid is sourced from PubChem (CID 115015159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).