2-(1-oxo-2,3-dihydroinden-5-yl)ethanethioic S-acid

C11H10O2S — CID 57468297

IUPAC2-(1-oxo-2,3-dihydroinden-5-yl)ethanethioic S-acid
SMILESO=C(S)Cc1ccc2c(c1)CCC2=O
InChIInChI=1S/C11H10O2S/c12-10-4-2-8-5-7(6-11(13)14)1-3-9(8)10/h1,3,5H,2,4,6H2,(H,13,14)
InChIKeyQCCYLUXFHBOGMP-UHFFFAOYSA-N
MW206.27 g/mol
LogP1.81
Rot. Bonds2

About 2-(1-oxo-2,3-dihydroinden-5-yl)ethanethioic S-acid

2-(1-oxo-2,3-dihydroinden-5-yl)ethanethioic S-acid (PubChem CID 57468297) has the molecular formula C11H10O2S and a molecular weight of 206.27 g/mol. Its IUPAC name is 2-(1-oxo-2,3-dihydroinden-5-yl)ethanethioic S-acid.

Molecular Properties

Compound Name2-(1-oxo-2,3-dihydroinden-5-yl)ethanethioic S-acid
PubChem CID57468297
Molecular FormulaC11H10O2S
Molecular Weight206.27 g/mol
Exact Mass206.04
IUPAC Name2-(1-oxo-2,3-dihydroinden-5-yl)ethanethioic S-acid
SMILESO=C(S)Cc1ccc2c(c1)CCC2=O
InChIInChI=1S/C11H10O2S/c12-10-4-2-8-5-7(6-11(13)14)1-3-9(8)10/h1,3,5H,2,4,6H2,(H,13,14)
InChIKeyQCCYLUXFHBOGMP-UHFFFAOYSA-N
XLogP1.81
TPSA34.14 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-oxo-2,3-dihydroinden-5-yl)ethanethioic S-acid?
The IUPAC name of 2-(1-oxo-2,3-dihydroinden-5-yl)ethanethioic S-acid (CID 57468297) is 2-(1-oxo-2,3-dihydroinden-5-yl)ethanethioic S-acid.
What is the SMILES notation for 2-(1-oxo-2,3-dihydroinden-5-yl)ethanethioic S-acid?
The canonical SMILES for 2-(1-oxo-2,3-dihydroinden-5-yl)ethanethioic S-acid is O=C(S)Cc1ccc2c(c1)CCC2=O.
What is the InChIKey of 2-(1-oxo-2,3-dihydroinden-5-yl)ethanethioic S-acid?
The InChIKey is QCCYLUXFHBOGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O2S/c12-10-4-2-8-5-7(6-11(13)14)1-3-9(8)10/h1,3,5H,2,4,6H2,(H,13,14).
What are the key properties of 2-(1-oxo-2,3-dihydroinden-5-yl)ethanethioic S-acid?
2-(1-oxo-2,3-dihydroinden-5-yl)ethanethioic S-acid has a molecular weight of 206.27 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-oxo-2,3-dihydroinden-5-yl)ethanethioic S-acid is sourced from PubChem (CID 57468297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).