(2Z)-2-(2-oxo-1,4-benzoxathiin-3-ylidene)acetic acid

C10H6O4S — CID 84817980

IUPAC(2Z)-2-(2-oxo-1,4-benzoxathiin-3-ylidene)acetic acid
SMILESO=C(O)/C=C1\Sc2ccccc2OC1=O
InChIInChI=1S/C10H6O4S/c11-9(12)5-8-10(13)14-6-3-1-2-4-7(6)15-8/h1-5H,(H,11,12)/b8-5-
InChIKeyJCIDMVVTLLLKSY-YVMONPNESA-N
MW222.22 g/mol
LogP1.67
Rot. Bonds1

About (2Z)-2-(2-oxo-1,4-benzoxathiin-3-ylidene)acetic acid

(2Z)-2-(2-oxo-1,4-benzoxathiin-3-ylidene)acetic acid (PubChem CID 84817980) has the molecular formula C10H6O4S and a molecular weight of 222.22 g/mol. Its IUPAC name is (2Z)-2-(2-oxo-1,4-benzoxathiin-3-ylidene)acetic acid.

Molecular Properties

Compound Name(2Z)-2-(2-oxo-1,4-benzoxathiin-3-ylidene)acetic acid
PubChem CID84817980
Molecular FormulaC10H6O4S
Molecular Weight222.22 g/mol
Exact Mass222.00
IUPAC Name(2Z)-2-(2-oxo-1,4-benzoxathiin-3-ylidene)acetic acid
SMILESO=C(O)/C=C1\Sc2ccccc2OC1=O
InChIInChI=1S/C10H6O4S/c11-9(12)5-8-10(13)14-6-3-1-2-4-7(6)15-8/h1-5H,(H,11,12)/b8-5-
InChIKeyJCIDMVVTLLLKSY-YVMONPNESA-N
XLogP1.67
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.22
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(2-oxo-1,4-benzoxathiin-3-ylidene)acetic acid?
The IUPAC name of (2Z)-2-(2-oxo-1,4-benzoxathiin-3-ylidene)acetic acid (CID 84817980) is (2Z)-2-(2-oxo-1,4-benzoxathiin-3-ylidene)acetic acid.
What is the SMILES notation for (2Z)-2-(2-oxo-1,4-benzoxathiin-3-ylidene)acetic acid?
The canonical SMILES for (2Z)-2-(2-oxo-1,4-benzoxathiin-3-ylidene)acetic acid is O=C(O)/C=C1\Sc2ccccc2OC1=O.
What is the InChIKey of (2Z)-2-(2-oxo-1,4-benzoxathiin-3-ylidene)acetic acid?
The InChIKey is JCIDMVVTLLLKSY-YVMONPNESA-N. The full InChI is InChI=1S/C10H6O4S/c11-9(12)5-8-10(13)14-6-3-1-2-4-7(6)15-8/h1-5H,(H,11,12)/b8-5-.
What are the key properties of (2Z)-2-(2-oxo-1,4-benzoxathiin-3-ylidene)acetic acid?
(2Z)-2-(2-oxo-1,4-benzoxathiin-3-ylidene)acetic acid has a molecular weight of 222.22 g/mol, XLogP of 1.67, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(2-oxo-1,4-benzoxathiin-3-ylidene)acetic acid is sourced from PubChem (CID 84817980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).