3-(4-fluorothiolan-3-yl)propanoic acid

C7H11FO2S — CID 105437505

IUPAC3-(4-fluorothiolan-3-yl)propanoic acid
SMILESO=C(O)CCC1CSCC1F
InChIInChI=1S/C7H11FO2S/c8-6-4-11-3-5(6)1-2-7(9)10/h5-6H,1-4H2,(H,9,10)
InChIKeySDTRQOXROLDVKT-UHFFFAOYSA-N
MW178.23 g/mol
LogP1.55
Rot. Bonds3

About 3-(4-fluorothiolan-3-yl)propanoic acid

3-(4-fluorothiolan-3-yl)propanoic acid (PubChem CID 105437505) has the molecular formula C7H11FO2S and a molecular weight of 178.23 g/mol. Its IUPAC name is 3-(4-fluorothiolan-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-fluorothiolan-3-yl)propanoic acid
PubChem CID105437505
Molecular FormulaC7H11FO2S
Molecular Weight178.23 g/mol
Exact Mass178.05
IUPAC Name3-(4-fluorothiolan-3-yl)propanoic acid
SMILESO=C(O)CCC1CSCC1F
InChIInChI=1S/C7H11FO2S/c8-6-4-11-3-5(6)1-2-7(9)10/h5-6H,1-4H2,(H,9,10)
InChIKeySDTRQOXROLDVKT-UHFFFAOYSA-N
XLogP1.55
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 ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-Tetrahydrothiopheneacetic acid
CID 443065
2-(Thian-3-yl)acetic acid
CID 82415531
3,3,3-trifluoro-2-(thiolan-2-ylmethyl)propanoic Acid
CID 2734843
(2R)-3,3,3-trifluoro-2-[[(2S)-thiolan-2-yl]methyl]propanoic acid
CID 7023208
(2S)-3,3,3-trifluoro-2-[[(2R)-thiolan-2-yl]methyl]propanoic acid
CID 7172284
(2S)-3,3,3-trifluoro-2-[[(2S)-thiolan-2-yl]methyl]propanoic acid
CID 7172286
(2R)-3,3,3-trifluoro-2-[[(2R)-thiolan-2-yl]methyl]propanoic acid
CID 7172288
2-Fluoro-2-(3-hydroxy-5-methylthiolan-3-yl)acetic acid
CID 79950294
2-(3,3,3-Trifluoropropyl)thiolane-2-carboxylic acid
CID 83173490
2-(2-Fluoroethyl)thiolane-2-carboxylic acid
CID 83173674
2-(4,4,4-Trifluorobutyl)thiolane-2-carboxylic acid
CID 83173765
2-(3-Fluoropropyl)thiolane-2-carboxylic acid
CID 83173771

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorothiolan-3-yl)propanoic acid?
The IUPAC name of 3-(4-fluorothiolan-3-yl)propanoic acid (CID 105437505) is 3-(4-fluorothiolan-3-yl)propanoic acid.
What is the SMILES notation for 3-(4-fluorothiolan-3-yl)propanoic acid?
The canonical SMILES for 3-(4-fluorothiolan-3-yl)propanoic acid is O=C(O)CCC1CSCC1F.
What is the InChIKey of 3-(4-fluorothiolan-3-yl)propanoic acid?
The InChIKey is SDTRQOXROLDVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11FO2S/c8-6-4-11-3-5(6)1-2-7(9)10/h5-6H,1-4H2,(H,9,10).
What are the key properties of 3-(4-fluorothiolan-3-yl)propanoic acid?
3-(4-fluorothiolan-3-yl)propanoic acid has a molecular weight of 178.23 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorothiolan-3-yl)propanoic acid is sourced from PubChem (CID 105437505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).