2-(1,4-dioxonaphthalen-2-yl)sulfanylacetic acid

C12H8O4S — CID 5279656

IUPAC2-(1,4-dioxonaphthalen-2-yl)sulfanylacetic acid
SMILESO=C(O)CSC1=CC(=O)c2ccccc2C1=O
InChIInChI=1S/C12H8O4S/c13-9-5-10(17-6-11(14)15)12(16)8-4-2-1-3-7(8)9/h1-5H,6H2,(H,14,15)
InChIKeyJSXVNSXLESSQMA-UHFFFAOYSA-N
MW248.26 g/mol
LogP1.77
Rot. Bonds3

About 2-(1,4-dioxonaphthalen-2-yl)sulfanylacetic acid

2-(1,4-dioxonaphthalen-2-yl)sulfanylacetic acid (PubChem CID 5279656) has the molecular formula C12H8O4S and a molecular weight of 248.26 g/mol. Its IUPAC name is 2-(1,4-dioxonaphthalen-2-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(1,4-dioxonaphthalen-2-yl)sulfanylacetic acid
PubChem CID5279656
Molecular FormulaC12H8O4S
Molecular Weight248.26 g/mol
Exact Mass248.01
IUPAC Name2-(1,4-dioxonaphthalen-2-yl)sulfanylacetic acid
SMILESO=C(O)CSC1=CC(=O)c2ccccc2C1=O
InChIInChI=1S/C12H8O4S/c13-9-5-10(17-6-11(14)15)12(16)8-4-2-1-3-7(8)9/h1-5H,6H2,(H,14,15)
InChIKeyJSXVNSXLESSQMA-UHFFFAOYSA-N
XLogP1.77
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxonaphthalen-2-yl)sulfanylacetic acid?
The IUPAC name of 2-(1,4-dioxonaphthalen-2-yl)sulfanylacetic acid (CID 5279656) is 2-(1,4-dioxonaphthalen-2-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(1,4-dioxonaphthalen-2-yl)sulfanylacetic acid?
The canonical SMILES for 2-(1,4-dioxonaphthalen-2-yl)sulfanylacetic acid is O=C(O)CSC1=CC(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(1,4-dioxonaphthalen-2-yl)sulfanylacetic acid?
The InChIKey is JSXVNSXLESSQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8O4S/c13-9-5-10(17-6-11(14)15)12(16)8-4-2-1-3-7(8)9/h1-5H,6H2,(H,14,15).
What are the key properties of 2-(1,4-dioxonaphthalen-2-yl)sulfanylacetic acid?
2-(1,4-dioxonaphthalen-2-yl)sulfanylacetic acid has a molecular weight of 248.26 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxonaphthalen-2-yl)sulfanylacetic acid is sourced from PubChem (CID 5279656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).