3-(2-oxothiochromene-3-carbonyl)chromen-2-one

C19H10O4S — CID 12002394

IUPAC3-(2-oxothiochromene-3-carbonyl)chromen-2-one
SMILESO=C(c1cc2ccccc2oc1=O)c1cc2ccccc2sc1=O
InChIInChI=1S/C19H10O4S/c20-17(13-9-11-5-1-3-7-15(11)23-18(13)21)14-10-12-6-2-4-8-16(12)24-19(14)22/h1-10H
InChIKeyQZCODEVVUCGNRV-UHFFFAOYSA-N
MW334.35 g/mol
LogP3.60
Rot. Bonds2

About 3-(2-oxothiochromene-3-carbonyl)chromen-2-one

3-(2-oxothiochromene-3-carbonyl)chromen-2-one (PubChem CID 12002394) has the molecular formula C19H10O4S and a molecular weight of 334.35 g/mol. Its IUPAC name is 3-(2-oxothiochromene-3-carbonyl)chromen-2-one.

Molecular Properties

Compound Name3-(2-oxothiochromene-3-carbonyl)chromen-2-one
PubChem CID12002394
Molecular FormulaC19H10O4S
Molecular Weight334.35 g/mol
Exact Mass334.03
IUPAC Name3-(2-oxothiochromene-3-carbonyl)chromen-2-one
SMILESO=C(c1cc2ccccc2oc1=O)c1cc2ccccc2sc1=O
InChIInChI=1S/C19H10O4S/c20-17(13-9-11-5-1-3-7-15(11)23-18(13)21)14-10-12-6-2-4-8-16(12)24-19(14)22/h1-10H
InChIKeyQZCODEVVUCGNRV-UHFFFAOYSA-N
XLogP3.60
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-oxothiochromene-3-carbonyl)chromen-2-one?
The IUPAC name of 3-(2-oxothiochromene-3-carbonyl)chromen-2-one (CID 12002394) is 3-(2-oxothiochromene-3-carbonyl)chromen-2-one.
What is the SMILES notation for 3-(2-oxothiochromene-3-carbonyl)chromen-2-one?
The canonical SMILES for 3-(2-oxothiochromene-3-carbonyl)chromen-2-one is O=C(c1cc2ccccc2oc1=O)c1cc2ccccc2sc1=O.
What is the InChIKey of 3-(2-oxothiochromene-3-carbonyl)chromen-2-one?
The InChIKey is QZCODEVVUCGNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10O4S/c20-17(13-9-11-5-1-3-7-15(11)23-18(13)21)14-10-12-6-2-4-8-16(12)24-19(14)22/h1-10H.
What are the key properties of 3-(2-oxothiochromene-3-carbonyl)chromen-2-one?
3-(2-oxothiochromene-3-carbonyl)chromen-2-one has a molecular weight of 334.35 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxothiochromene-3-carbonyl)chromen-2-one is sourced from PubChem (CID 12002394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).