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

C10H17FO2S — CID 115032153

IUPAC4-fluoro-3-(thian-3-yl)pentanoic acid
SMILESCC(F)C(CC(=O)O)C1CCCSC1
InChIInChI=1S/C10H17FO2S/c1-7(11)9(5-10(12)13)8-3-2-4-14-6-8/h7-9H,2-6H2,1H3,(H,12,13)
InChIKeyKEBSXONQQJWKAN-UHFFFAOYSA-N
MW220.31 g/mol
LogP2.58
Rot. Bonds4

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

4-fluoro-3-(thian-3-yl)pentanoic acid (PubChem CID 115032153) has the molecular formula C10H17FO2S and a molecular weight of 220.31 g/mol. Its IUPAC name is 4-fluoro-3-(thian-3-yl)pentanoic acid.

Molecular Properties

Compound Name4-fluoro-3-(thian-3-yl)pentanoic acid
PubChem CID115032153
Molecular FormulaC10H17FO2S
Molecular Weight220.31 g/mol
Exact Mass220.09
IUPAC Name4-fluoro-3-(thian-3-yl)pentanoic acid
SMILESCC(F)C(CC(=O)O)C1CCCSC1
InChIInChI=1S/C10H17FO2S/c1-7(11)9(5-10(12)13)8-3-2-4-14-6-8/h7-9H,2-6H2,1H3,(H,12,13)
InChIKeyKEBSXONQQJWKAN-UHFFFAOYSA-N
XLogP2.58
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(thian-3-yl)pentanoic acid?
The IUPAC name of 4-fluoro-3-(thian-3-yl)pentanoic acid (CID 115032153) is 4-fluoro-3-(thian-3-yl)pentanoic acid.
What is the SMILES notation for 4-fluoro-3-(thian-3-yl)pentanoic acid?
The canonical SMILES for 4-fluoro-3-(thian-3-yl)pentanoic acid is CC(F)C(CC(=O)O)C1CCCSC1.
What is the InChIKey of 4-fluoro-3-(thian-3-yl)pentanoic acid?
The InChIKey is KEBSXONQQJWKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17FO2S/c1-7(11)9(5-10(12)13)8-3-2-4-14-6-8/h7-9H,2-6H2,1H3,(H,12,13).
What are the key properties of 4-fluoro-3-(thian-3-yl)pentanoic acid?
4-fluoro-3-(thian-3-yl)pentanoic acid has a molecular weight of 220.31 g/mol, XLogP of 2.58, 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)pentanoic acid is sourced from PubChem (CID 115032153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).