4-oxo-6-(4-sulfanylbut-1-enyl)chromene-2-carboxylic acid

C14H12O4S — CID 170479306

IUPAC4-oxo-6-(4-sulfanylbut-1-enyl)chromene-2-carboxylic acid
SMILESO=C(O)c1cc(=O)c2cc(C=CCCS)ccc2o1
InChIInChI=1S/C14H12O4S/c15-11-8-13(14(16)17)18-12-5-4-9(7-10(11)12)3-1-2-6-19/h1,3-5,7-8,19H,2,6H2,(H,16,17)
InChIKeyAXDQZNVXJAFJPH-UHFFFAOYSA-N
MW276.31 g/mol
LogP2.82
Rot. Bonds4

About 4-oxo-6-(4-sulfanylbut-1-enyl)chromene-2-carboxylic acid

4-oxo-6-(4-sulfanylbut-1-enyl)chromene-2-carboxylic acid (PubChem CID 170479306) has the molecular formula C14H12O4S and a molecular weight of 276.31 g/mol. Its IUPAC name is 4-oxo-6-(4-sulfanylbut-1-enyl)chromene-2-carboxylic acid.

Molecular Properties

Compound Name4-oxo-6-(4-sulfanylbut-1-enyl)chromene-2-carboxylic acid
PubChem CID170479306
Molecular FormulaC14H12O4S
Molecular Weight276.31 g/mol
Exact Mass276.05
IUPAC Name4-oxo-6-(4-sulfanylbut-1-enyl)chromene-2-carboxylic acid
SMILESO=C(O)c1cc(=O)c2cc(C=CCCS)ccc2o1
InChIInChI=1S/C14H12O4S/c15-11-8-13(14(16)17)18-12-5-4-9(7-10(11)12)3-1-2-6-19/h1,3-5,7-8,19H,2,6H2,(H,16,17)
InChIKeyAXDQZNVXJAFJPH-UHFFFAOYSA-N
XLogP2.82
TPSA67.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-6-(4-sulfanylbut-1-enyl)chromene-2-carboxylic acid?
The IUPAC name of 4-oxo-6-(4-sulfanylbut-1-enyl)chromene-2-carboxylic acid (CID 170479306) is 4-oxo-6-(4-sulfanylbut-1-enyl)chromene-2-carboxylic acid.
What is the SMILES notation for 4-oxo-6-(4-sulfanylbut-1-enyl)chromene-2-carboxylic acid?
The canonical SMILES for 4-oxo-6-(4-sulfanylbut-1-enyl)chromene-2-carboxylic acid is O=C(O)c1cc(=O)c2cc(C=CCCS)ccc2o1.
What is the InChIKey of 4-oxo-6-(4-sulfanylbut-1-enyl)chromene-2-carboxylic acid?
The InChIKey is AXDQZNVXJAFJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O4S/c15-11-8-13(14(16)17)18-12-5-4-9(7-10(11)12)3-1-2-6-19/h1,3-5,7-8,19H,2,6H2,(H,16,17).
What are the key properties of 4-oxo-6-(4-sulfanylbut-1-enyl)chromene-2-carboxylic acid?
4-oxo-6-(4-sulfanylbut-1-enyl)chromene-2-carboxylic acid has a molecular weight of 276.31 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-6-(4-sulfanylbut-1-enyl)chromene-2-carboxylic acid is sourced from PubChem (CID 170479306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).