2-oxo-2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)acetic acid

C8H6O3S — CID 87743018

IUPAC2-oxo-2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)acetic acid
SMILESO=C(O)C(=O)C1=CC=CCC1=S
InChIInChI=1S/C8H6O3S/c9-7(8(10)11)5-3-1-2-4-6(5)12/h1-3H,4H2,(H,10,11)
InChIKeyNYVOMTAUSYVXTI-UHFFFAOYSA-N
MW182.20 g/mol
LogP0.90
Rot. Bonds2

About 2-oxo-2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)acetic acid

2-oxo-2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)acetic acid (PubChem CID 87743018) has the molecular formula C8H6O3S and a molecular weight of 182.20 g/mol. Its IUPAC name is 2-oxo-2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)acetic acid.

Molecular Properties

Compound Name2-oxo-2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)acetic acid
PubChem CID87743018
Molecular FormulaC8H6O3S
Molecular Weight182.20 g/mol
Exact Mass182.00
IUPAC Name2-oxo-2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)acetic acid
SMILESO=C(O)C(=O)C1=CC=CCC1=S
InChIInChI=1S/C8H6O3S/c9-7(8(10)11)5-3-1-2-4-6(5)12/h1-3H,4H2,(H,10,11)
InChIKeyNYVOMTAUSYVXTI-UHFFFAOYSA-N
XLogP0.90
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.20
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)acetic acid?
The IUPAC name of 2-oxo-2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)acetic acid (CID 87743018) is 2-oxo-2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)acetic acid.
What is the SMILES notation for 2-oxo-2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)acetic acid?
The canonical SMILES for 2-oxo-2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)acetic acid is O=C(O)C(=O)C1=CC=CCC1=S.
What is the InChIKey of 2-oxo-2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)acetic acid?
The InChIKey is NYVOMTAUSYVXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O3S/c9-7(8(10)11)5-3-1-2-4-6(5)12/h1-3H,4H2,(H,10,11).
What are the key properties of 2-oxo-2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)acetic acid?
2-oxo-2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)acetic acid has a molecular weight of 182.20 g/mol, XLogP of 0.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)acetic acid is sourced from PubChem (CID 87743018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).