2-oxo-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetic acid

C10H10O3S — CID 68838892

IUPAC2-oxo-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetic acid
SMILESO=C(O)C(=O)c1cc2c(s1)CCCC2
InChIInChI=1S/C10H10O3S/c11-9(10(12)13)8-5-6-3-1-2-4-7(6)14-8/h5H,1-4H2,(H,12,13)
InChIKeyYGULMTQHUYFUHP-UHFFFAOYSA-N
MW210.25 g/mol
LogP1.89
Rot. Bonds2

About 2-oxo-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetic acid

2-oxo-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetic acid (PubChem CID 68838892) has the molecular formula C10H10O3S and a molecular weight of 210.25 g/mol. Its IUPAC name is 2-oxo-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetic acid.

Molecular Properties

Compound Name2-oxo-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetic acid
PubChem CID68838892
Molecular FormulaC10H10O3S
Molecular Weight210.25 g/mol
Exact Mass210.04
IUPAC Name2-oxo-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetic acid
SMILESO=C(O)C(=O)c1cc2c(s1)CCCC2
InChIInChI=1S/C10H10O3S/c11-9(10(12)13)8-5-6-3-1-2-4-7(6)14-8/h5H,1-4H2,(H,12,13)
InChIKeyYGULMTQHUYFUHP-UHFFFAOYSA-N
XLogP1.89
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.25
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetic acid?
The IUPAC name of 2-oxo-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetic acid (CID 68838892) is 2-oxo-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetic acid.
What is the SMILES notation for 2-oxo-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetic acid?
The canonical SMILES for 2-oxo-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetic acid is O=C(O)C(=O)c1cc2c(s1)CCCC2.
What is the InChIKey of 2-oxo-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetic acid?
The InChIKey is YGULMTQHUYFUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O3S/c11-9(10(12)13)8-5-6-3-1-2-4-7(6)14-8/h5H,1-4H2,(H,12,13).
What are the key properties of 2-oxo-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetic acid?
2-oxo-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetic acid has a molecular weight of 210.25 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetic acid is sourced from PubChem (CID 68838892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).