4-(2,3-dihydro-1-benzothiophen-7-yl)butanoic acid

C12H14O2S — CID 117318569

IUPAC4-(2,3-dihydro-1-benzothiophen-7-yl)butanoic acid
SMILESO=C(O)CCCc1cccc2c1SCC2
InChIInChI=1S/C12H14O2S/c13-11(14)6-2-5-9-3-1-4-10-7-8-15-12(9)10/h1,3-4H,2,5-8H2,(H,13,14)
InChIKeyJKOLDKWKAIMSQV-UHFFFAOYSA-N
MW222.31 g/mol
LogP2.74
Rot. Bonds4

About 4-(2,3-dihydro-1-benzothiophen-7-yl)butanoic acid

4-(2,3-dihydro-1-benzothiophen-7-yl)butanoic acid (PubChem CID 117318569) has the molecular formula C12H14O2S and a molecular weight of 222.31 g/mol. Its IUPAC name is 4-(2,3-dihydro-1-benzothiophen-7-yl)butanoic acid.

Molecular Properties

Compound Name4-(2,3-dihydro-1-benzothiophen-7-yl)butanoic acid
PubChem CID117318569
Molecular FormulaC12H14O2S
Molecular Weight222.31 g/mol
Exact Mass222.07
IUPAC Name4-(2,3-dihydro-1-benzothiophen-7-yl)butanoic acid
SMILESO=C(O)CCCc1cccc2c1SCC2
InChIInChI=1S/C12H14O2S/c13-11(14)6-2-5-9-3-1-4-10-7-8-15-12(9)10/h1,3-4H,2,5-8H2,(H,13,14)
InChIKeyJKOLDKWKAIMSQV-UHFFFAOYSA-N
XLogP2.74
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2,3-dihydro-1-benzothiophen-7-yl)propan-1-ol
CID 117284873
5-(5,6,7,8-tetrahydronaphthalen-1-yl)pentanoic acid
CID 12646162
4-(3,4-dihydro-1H-isochromen-5-yl)butanoic acid
CID 117314133
4-(2,2-dimethyl-3H-1-benzofuran-7-yl)butanoic acid
CID 64507705
4-(2,3-difluorophenyl)butanoic acid
CID 59862325
13-(9H-fluoren-1-yl)tridecanoic acid
CID 175383257
4-(2-fluoro-3-methylphenyl)butanoic acid
CID 83698983
4-(2-propan-2-ylphenyl)butanoic acid
CID 58591852
4-(3-bromo-2-fluorophenyl)butanoic acid
CID 83735555
4-(1,2-benzothiazol-7-yl)butanoic acid
CID 117315894
4-(3-butyl-2-nitrophenyl)butanoic acid
CID 69132504
4-[3-fluoro-2-(fluoromethyl)phenyl]butanoic acid
CID 117305173

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1-benzothiophen-7-yl)butanoic acid?
The IUPAC name of 4-(2,3-dihydro-1-benzothiophen-7-yl)butanoic acid (CID 117318569) is 4-(2,3-dihydro-1-benzothiophen-7-yl)butanoic acid.
What is the SMILES notation for 4-(2,3-dihydro-1-benzothiophen-7-yl)butanoic acid?
The canonical SMILES for 4-(2,3-dihydro-1-benzothiophen-7-yl)butanoic acid is O=C(O)CCCc1cccc2c1SCC2.
What is the InChIKey of 4-(2,3-dihydro-1-benzothiophen-7-yl)butanoic acid?
The InChIKey is JKOLDKWKAIMSQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2S/c13-11(14)6-2-5-9-3-1-4-10-7-8-15-12(9)10/h1,3-4H,2,5-8H2,(H,13,14).
What are the key properties of 4-(2,3-dihydro-1-benzothiophen-7-yl)butanoic acid?
4-(2,3-dihydro-1-benzothiophen-7-yl)butanoic acid has a molecular weight of 222.31 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1-benzothiophen-7-yl)butanoic acid is sourced from PubChem (CID 117318569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).