2,3,3a,4-tetrahydro-1-benzothiophene-2-carboxylic acid

C9H10O2S — CID 68725481

IUPAC2,3,3a,4-tetrahydro-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)C1CC2CC=CC=C2S1
InChIInChI=1S/C9H10O2S/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-2,4,6,8H,3,5H2,(H,10,11)
InChIKeyJBYQFGMVAYSVKY-UHFFFAOYSA-N
MW182.24 g/mol
LogP2.04
Rot. Bonds1

About 2,3,3a,4-tetrahydro-1-benzothiophene-2-carboxylic acid

2,3,3a,4-tetrahydro-1-benzothiophene-2-carboxylic acid (PubChem CID 68725481) has the molecular formula C9H10O2S and a molecular weight of 182.24 g/mol. Its IUPAC name is 2,3,3a,4-tetrahydro-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name2,3,3a,4-tetrahydro-1-benzothiophene-2-carboxylic acid
PubChem CID68725481
Molecular FormulaC9H10O2S
Molecular Weight182.24 g/mol
Exact Mass182.04
IUPAC Name2,3,3a,4-tetrahydro-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)C1CC2CC=CC=C2S1
InChIInChI=1S/C9H10O2S/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-2,4,6,8H,3,5H2,(H,10,11)
InChIKeyJBYQFGMVAYSVKY-UHFFFAOYSA-N
XLogP2.04
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.24
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4-tetrahydro-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 2,3,3a,4-tetrahydro-1-benzothiophene-2-carboxylic acid (CID 68725481) is 2,3,3a,4-tetrahydro-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 2,3,3a,4-tetrahydro-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 2,3,3a,4-tetrahydro-1-benzothiophene-2-carboxylic acid is O=C(O)C1CC2CC=CC=C2S1.
What is the InChIKey of 2,3,3a,4-tetrahydro-1-benzothiophene-2-carboxylic acid?
The InChIKey is JBYQFGMVAYSVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2S/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-2,4,6,8H,3,5H2,(H,10,11).
What are the key properties of 2,3,3a,4-tetrahydro-1-benzothiophene-2-carboxylic acid?
2,3,3a,4-tetrahydro-1-benzothiophene-2-carboxylic acid has a molecular weight of 182.24 g/mol, XLogP of 2.04, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4-tetrahydro-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 68725481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).