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

C12H14O2S — CID 81009486

IUPAC4-(2,3-dihydro-1-benzothiophen-2-yl)butanoic acid
SMILESO=C(O)CCCC1Cc2ccccc2S1
InChIInChI=1S/C12H14O2S/c13-12(14)7-3-5-10-8-9-4-1-2-6-11(9)15-10/h1-2,4,6,10H,3,5,7-8H2,(H,13,14)
InChIKeyIBAWSESYZMRLNH-UHFFFAOYSA-N
MW222.31 g/mol
LogP2.96
Rot. Bonds4

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

4-(2,3-dihydro-1-benzothiophen-2-yl)butanoic acid (PubChem CID 81009486) has the molecular formula C12H14O2S and a molecular weight of 222.31 g/mol. Its IUPAC name is 4-(2,3-dihydro-1-benzothiophen-2-yl)butanoic acid.

Molecular Properties

Compound Name4-(2,3-dihydro-1-benzothiophen-2-yl)butanoic acid
PubChem CID81009486
Molecular FormulaC12H14O2S
Molecular Weight222.31 g/mol
Exact Mass222.07
IUPAC Name4-(2,3-dihydro-1-benzothiophen-2-yl)butanoic acid
SMILESO=C(O)CCCC1Cc2ccccc2S1
InChIInChI=1S/C12H14O2S/c13-12(14)7-3-5-10-8-9-4-1-2-6-11(9)15-10/h1-2,4,6,10H,3,5,7-8H2,(H,13,14)
InChIKeyIBAWSESYZMRLNH-UHFFFAOYSA-N
XLogP2.96
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 ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1-benzothiophen-2-yl)butanoic acid?
The IUPAC name of 4-(2,3-dihydro-1-benzothiophen-2-yl)butanoic acid (CID 81009486) is 4-(2,3-dihydro-1-benzothiophen-2-yl)butanoic acid.
What is the SMILES notation for 4-(2,3-dihydro-1-benzothiophen-2-yl)butanoic acid?
The canonical SMILES for 4-(2,3-dihydro-1-benzothiophen-2-yl)butanoic acid is O=C(O)CCCC1Cc2ccccc2S1.
What is the InChIKey of 4-(2,3-dihydro-1-benzothiophen-2-yl)butanoic acid?
The InChIKey is IBAWSESYZMRLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2S/c13-12(14)7-3-5-10-8-9-4-1-2-6-11(9)15-10/h1-2,4,6,10H,3,5,7-8H2,(H,13,14).
What are the key properties of 4-(2,3-dihydro-1-benzothiophen-2-yl)butanoic acid?
4-(2,3-dihydro-1-benzothiophen-2-yl)butanoic acid has a molecular weight of 222.31 g/mol, XLogP of 2.96, 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-2-yl)butanoic acid is sourced from PubChem (CID 81009486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).