3-fluoro-3-(thian-3-yl)butanoic acid

C9H15FO2S — CID 105459099

IUPAC3-fluoro-3-(thian-3-yl)butanoic acid
SMILESCC(F)(CC(=O)O)C1CCCSC1
InChIInChI=1S/C9H15FO2S/c1-9(10,5-8(11)12)7-3-2-4-13-6-7/h7H,2-6H2,1H3,(H,11,12)
InChIKeyXTDHETLKXVTUQK-UHFFFAOYSA-N
MW206.28 g/mol
LogP2.33
Rot. Bonds3

About 3-fluoro-3-(thian-3-yl)butanoic acid

3-fluoro-3-(thian-3-yl)butanoic acid (PubChem CID 105459099) has the molecular formula C9H15FO2S and a molecular weight of 206.28 g/mol. Its IUPAC name is 3-fluoro-3-(thian-3-yl)butanoic acid.

Molecular Properties

Compound Name3-fluoro-3-(thian-3-yl)butanoic acid
PubChem CID105459099
Molecular FormulaC9H15FO2S
Molecular Weight206.28 g/mol
Exact Mass206.08
IUPAC Name3-fluoro-3-(thian-3-yl)butanoic acid
SMILESCC(F)(CC(=O)O)C1CCCSC1
InChIInChI=1S/C9H15FO2S/c1-9(10,5-8(11)12)7-3-2-4-13-6-7/h7H,2-6H2,1H3,(H,11,12)
InChIKeyXTDHETLKXVTUQK-UHFFFAOYSA-N
XLogP2.33
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-oxotetrahydro-2H-thiopyran-3-yl)propanoic acid
CID 21915695
4-(Ethylsulfanyl)cyclohexane-1-carboxylic acid
CID 84009764
3-[(3R)-2-oxothian-3-yl]propanoic acid
CID 11435399
2-(3-Fluoropropylsulfanyl)-2-methylheptanoic acid
CID 174660211
4-Ethyl-3-(3-methylsulfanylpropyl)octanoic acid
CID 91210950
2-(3-Fluorothian-3-yl)acetic acid
CID 83816755
3-Fluoro-2-(thian-4-yl)propanoic acid
CID 83818156
4,4,4-Trifluoro-3-(thian-4-yl)butanoic acid
CID 83824982
4-(2-Fluoroethylsulfanyl)cyclohexane-1-carboxylic acid
CID 84009796
2-(4-Fluorothian-3-yl)acetic acid
CID 84767636
2-(4,4-Difluorothian-3-yl)acetic acid
CID 84773909
4-Fluoro-3-propylthiane-3-carboxylic acid
CID 84779162

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-3-(thian-3-yl)butanoic acid?
The IUPAC name of 3-fluoro-3-(thian-3-yl)butanoic acid (CID 105459099) is 3-fluoro-3-(thian-3-yl)butanoic acid.
What is the SMILES notation for 3-fluoro-3-(thian-3-yl)butanoic acid?
The canonical SMILES for 3-fluoro-3-(thian-3-yl)butanoic acid is CC(F)(CC(=O)O)C1CCCSC1.
What is the InChIKey of 3-fluoro-3-(thian-3-yl)butanoic acid?
The InChIKey is XTDHETLKXVTUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15FO2S/c1-9(10,5-8(11)12)7-3-2-4-13-6-7/h7H,2-6H2,1H3,(H,11,12).
What are the key properties of 3-fluoro-3-(thian-3-yl)butanoic acid?
3-fluoro-3-(thian-3-yl)butanoic acid has a molecular weight of 206.28 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-3-(thian-3-yl)butanoic acid is sourced from PubChem (CID 105459099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).