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

C9H15FO2S — CID 115024733

IUPAC4-fluoro-3-(thian-3-yl)butanoic acid
SMILESO=C(O)CC(CF)C1CCCSC1
InChIInChI=1S/C9H15FO2S/c10-5-8(4-9(11)12)7-2-1-3-13-6-7/h7-8H,1-6H2,(H,11,12)
InChIKeyUQKCIWYTBTVFDF-UHFFFAOYSA-N
MW206.28 g/mol
LogP2.19
Rot. Bonds4

About 4-fluoro-3-(thian-3-yl)butanoic acid

4-fluoro-3-(thian-3-yl)butanoic acid (PubChem CID 115024733) has the molecular formula C9H15FO2S and a molecular weight of 206.28 g/mol. Its IUPAC name is 4-fluoro-3-(thian-3-yl)butanoic acid.

Molecular Properties

Compound Name4-fluoro-3-(thian-3-yl)butanoic acid
PubChem CID115024733
Molecular FormulaC9H15FO2S
Molecular Weight206.28 g/mol
Exact Mass206.08
IUPAC Name4-fluoro-3-(thian-3-yl)butanoic acid
SMILESO=C(O)CC(CF)C1CCCSC1
InChIInChI=1S/C9H15FO2S/c10-5-8(4-9(11)12)7-2-1-3-13-6-7/h7-8H,1-6H2,(H,11,12)
InChIKeyUQKCIWYTBTVFDF-UHFFFAOYSA-N
XLogP2.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.19
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
2-(Thian-3-yl)acetic acid
CID 82415531
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
2-[4-(Trifluoromethylsulfanyl)cyclohexyl]acetic acid
CID 44558376
2-(3-Fluorothian-3-yl)acetic acid
CID 83816755
3-Fluoro-2-(thian-4-yl)propanoic acid
CID 83818156
3,3,3-Trifluoro-2-(thian-4-yl)propanoic acid
CID 83823682
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

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(thian-3-yl)butanoic acid?
The IUPAC name of 4-fluoro-3-(thian-3-yl)butanoic acid (CID 115024733) is 4-fluoro-3-(thian-3-yl)butanoic acid.
What is the SMILES notation for 4-fluoro-3-(thian-3-yl)butanoic acid?
The canonical SMILES for 4-fluoro-3-(thian-3-yl)butanoic acid is O=C(O)CC(CF)C1CCCSC1.
What is the InChIKey of 4-fluoro-3-(thian-3-yl)butanoic acid?
The InChIKey is UQKCIWYTBTVFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15FO2S/c10-5-8(4-9(11)12)7-2-1-3-13-6-7/h7-8H,1-6H2,(H,11,12).
What are the key properties of 4-fluoro-3-(thian-3-yl)butanoic acid?
4-fluoro-3-(thian-3-yl)butanoic acid has a molecular weight of 206.28 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(thian-3-yl)butanoic acid is sourced from PubChem (CID 115024733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).