2-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)sulfanylacetic acid

C12H8O6S — CID 5279640

IUPAC2-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)sulfanylacetic acid
SMILESO=C(O)CSC1=CC(=O)c2c(O)ccc(O)c2C1=O
InChIInChI=1S/C12H8O6S/c13-5-1-2-6(14)11-10(5)7(15)3-8(12(11)18)19-4-9(16)17/h1-3,13-14H,4H2,(H,16,17)
InChIKeyYIMUTBFBVNEJMK-UHFFFAOYSA-N
MW280.26 g/mol
LogP1.18
Rot. Bonds3

About 2-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)sulfanylacetic acid

2-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)sulfanylacetic acid (PubChem CID 5279640) has the molecular formula C12H8O6S and a molecular weight of 280.26 g/mol. Its IUPAC name is 2-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)sulfanylacetic acid
PubChem CID5279640
Molecular FormulaC12H8O6S
Molecular Weight280.26 g/mol
Exact Mass280.00
IUPAC Name2-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)sulfanylacetic acid
SMILESO=C(O)CSC1=CC(=O)c2c(O)ccc(O)c2C1=O
InChIInChI=1S/C12H8O6S/c13-5-1-2-6(14)11-10(5)7(15)3-8(12(11)18)19-4-9(16)17/h1-3,13-14H,4H2,(H,16,17)
InChIKeyYIMUTBFBVNEJMK-UHFFFAOYSA-N
XLogP1.18
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.26
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)sulfanylacetic acid?
The IUPAC name of 2-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)sulfanylacetic acid (CID 5279640) is 2-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)sulfanylacetic acid?
The canonical SMILES for 2-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)sulfanylacetic acid is O=C(O)CSC1=CC(=O)c2c(O)ccc(O)c2C1=O.
What is the InChIKey of 2-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)sulfanylacetic acid?
The InChIKey is YIMUTBFBVNEJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8O6S/c13-5-1-2-6(14)11-10(5)7(15)3-8(12(11)18)19-4-9(16)17/h1-3,13-14H,4H2,(H,16,17).
What are the key properties of 2-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)sulfanylacetic acid?
2-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)sulfanylacetic acid has a molecular weight of 280.26 g/mol, XLogP of 1.18, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)sulfanylacetic acid is sourced from PubChem (CID 5279640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).