3-(4-chloro-2,3-dihydro-1-benzothiophen-3-yl)propanoic acid

C11H11ClO2S — CID 117199872

IUPAC3-(4-chloro-2,3-dihydro-1-benzothiophen-3-yl)propanoic acid
SMILESO=C(O)CCC1CSc2cccc(Cl)c21
InChIInChI=1S/C11H11ClO2S/c12-8-2-1-3-9-11(8)7(6-15-9)4-5-10(13)14/h1-3,7H,4-6H2,(H,13,14)
InChIKeyWBEIQSDQBCFYKE-UHFFFAOYSA-N
MW242.73 g/mol
LogP3.39
Rot. Bonds3

About 3-(4-chloro-2,3-dihydro-1-benzothiophen-3-yl)propanoic acid

3-(4-chloro-2,3-dihydro-1-benzothiophen-3-yl)propanoic acid (PubChem CID 117199872) has the molecular formula C11H11ClO2S and a molecular weight of 242.73 g/mol. Its IUPAC name is 3-(4-chloro-2,3-dihydro-1-benzothiophen-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-chloro-2,3-dihydro-1-benzothiophen-3-yl)propanoic acid
PubChem CID117199872
Molecular FormulaC11H11ClO2S
Molecular Weight242.73 g/mol
Exact Mass242.02
IUPAC Name3-(4-chloro-2,3-dihydro-1-benzothiophen-3-yl)propanoic acid
SMILESO=C(O)CCC1CSc2cccc(Cl)c21
InChIInChI=1S/C11H11ClO2S/c12-8-2-1-3-9-11(8)7(6-15-9)4-5-10(13)14/h1-3,7H,4-6H2,(H,13,14)
InChIKeyWBEIQSDQBCFYKE-UHFFFAOYSA-N
XLogP3.39
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.73
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-hydroxy-2,3-dihydro-1-benzothiophen-3-yl)acetic acid
CID 117200338
3-(2-hydroxyethyl)-2,3-dihydro-1-benzothiophen-4-ol
CID 117200294
3-(4-bromo-2,3-dihydro-1-benzothiophen-3-yl)-2,2-dimethylpropanoic acid
CID 117199877
3-(3-aminopropyl)-2,3-dihydro-1-benzothiophen-4-ol
CID 117200332
3-[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidin-4-yl]propanoic acid
CID 79215688
2-(4-chloro-2,3-dihydro-1-benzothiophen-3-yl)propan-2-ol
CID 117199815
4-(5-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoic acid
CID 84643581
4-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)butanoic acid
CID 79221635
4-[3-[(4-methyl-2,3-dihydro-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]butanoic acid
CID 70277705
3-(5-chloro-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)propanoic acid
CID 84641687
3-(4-hydroxy-2,3-dihydro-1-benzothiophen-2-yl)propanoic acid
CID 117199028
2-(3-chloro-2-fluorophenyl)-1-(2,3-dihydro-1-benzothiophen-3-yl)ethanone
CID 102865723

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2,3-dihydro-1-benzothiophen-3-yl)propanoic acid?
The IUPAC name of 3-(4-chloro-2,3-dihydro-1-benzothiophen-3-yl)propanoic acid (CID 117199872) is 3-(4-chloro-2,3-dihydro-1-benzothiophen-3-yl)propanoic acid.
What is the SMILES notation for 3-(4-chloro-2,3-dihydro-1-benzothiophen-3-yl)propanoic acid?
The canonical SMILES for 3-(4-chloro-2,3-dihydro-1-benzothiophen-3-yl)propanoic acid is O=C(O)CCC1CSc2cccc(Cl)c21.
What is the InChIKey of 3-(4-chloro-2,3-dihydro-1-benzothiophen-3-yl)propanoic acid?
The InChIKey is WBEIQSDQBCFYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO2S/c12-8-2-1-3-9-11(8)7(6-15-9)4-5-10(13)14/h1-3,7H,4-6H2,(H,13,14).
What are the key properties of 3-(4-chloro-2,3-dihydro-1-benzothiophen-3-yl)propanoic acid?
3-(4-chloro-2,3-dihydro-1-benzothiophen-3-yl)propanoic acid has a molecular weight of 242.73 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2,3-dihydro-1-benzothiophen-3-yl)propanoic acid is sourced from PubChem (CID 117199872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).