2-(6-fluoro-2,3-dihydro-1-benzothiophen-3-yl)propanoic acid

C11H11FO2S — CID 83911268

IUPAC2-(6-fluoro-2,3-dihydro-1-benzothiophen-3-yl)propanoic acid
SMILESCC(C(=O)O)C1CSc2cc(F)ccc21
InChIInChI=1S/C11H11FO2S/c1-6(11(13)14)9-5-15-10-4-7(12)2-3-8(9)10/h2-4,6,9H,5H2,1H3,(H,13,14)
InChIKeyZMZVXKCPZLBOSW-UHFFFAOYSA-N
MW226.27 g/mol
LogP2.74
Rot. Bonds2

About 2-(6-fluoro-2,3-dihydro-1-benzothiophen-3-yl)propanoic acid

2-(6-fluoro-2,3-dihydro-1-benzothiophen-3-yl)propanoic acid (PubChem CID 83911268) has the molecular formula C11H11FO2S and a molecular weight of 226.27 g/mol. Its IUPAC name is 2-(6-fluoro-2,3-dihydro-1-benzothiophen-3-yl)propanoic acid.

Molecular Properties

Compound Name2-(6-fluoro-2,3-dihydro-1-benzothiophen-3-yl)propanoic acid
PubChem CID83911268
Molecular FormulaC11H11FO2S
Molecular Weight226.27 g/mol
Exact Mass226.05
IUPAC Name2-(6-fluoro-2,3-dihydro-1-benzothiophen-3-yl)propanoic acid
SMILESCC(C(=O)O)C1CSc2cc(F)ccc21
InChIInChI=1S/C11H11FO2S/c1-6(11(13)14)9-5-15-10-4-7(12)2-3-8(9)10/h2-4,6,9H,5H2,1H3,(H,13,14)
InChIKeyZMZVXKCPZLBOSW-UHFFFAOYSA-N
XLogP2.74
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 3041924
3,4-dihydro-2H-1-benzothiopyran-4-carboxylic acid
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2,3-Dihydro-1-benzothiophene-2-carboxylic acid
CID 14924629
2-[(Acetylthio)methyl]-3-phenylpropionic Acid
CID 9991796
2-[2-(Methylsulfanyl)phenyl]acetic acid
CID 12533891
2-Methyl-7-[3-(3-phenyl-propyl)-thiophen-2-yl]-heptanoic acid
CID 15666618
(2R)-3-(4-fluorophenyl)-2-[(2S)-thiiran-2-yl]propanoic acid
CID 145974566
2-[2-Fluoro-4-(thiophene-3-ylmethyl)-phenyl]propionic acid
CID 60155534
{5-Fluoro-2-[(4-isopropylphenyl)sulfanyl]phenyl}acetic acid
CID 826460
Benzeneacetic acid, alpha-methyl-4-((1-methylethyl)thio)-
CID 3075986
4-(1-Benzothiophen-3-yl)butanoic acid
CID 12498853
2-[2-Fluoro-4-(2-oxocyclopentyl)sulfanylphenyl]propanoic acid
CID 60155354

Frequently Asked Questions

What is the IUPAC name of 2-(6-fluoro-2,3-dihydro-1-benzothiophen-3-yl)propanoic acid?
The IUPAC name of 2-(6-fluoro-2,3-dihydro-1-benzothiophen-3-yl)propanoic acid (CID 83911268) is 2-(6-fluoro-2,3-dihydro-1-benzothiophen-3-yl)propanoic acid.
What is the SMILES notation for 2-(6-fluoro-2,3-dihydro-1-benzothiophen-3-yl)propanoic acid?
The canonical SMILES for 2-(6-fluoro-2,3-dihydro-1-benzothiophen-3-yl)propanoic acid is CC(C(=O)O)C1CSc2cc(F)ccc21.
What is the InChIKey of 2-(6-fluoro-2,3-dihydro-1-benzothiophen-3-yl)propanoic acid?
The InChIKey is ZMZVXKCPZLBOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FO2S/c1-6(11(13)14)9-5-15-10-4-7(12)2-3-8(9)10/h2-4,6,9H,5H2,1H3,(H,13,14).
What are the key properties of 2-(6-fluoro-2,3-dihydro-1-benzothiophen-3-yl)propanoic acid?
2-(6-fluoro-2,3-dihydro-1-benzothiophen-3-yl)propanoic acid has a molecular weight of 226.27 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-fluoro-2,3-dihydro-1-benzothiophen-3-yl)propanoic acid is sourced from PubChem (CID 83911268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).