4-methyl-7-(2-oxooxolan-3-yl)sulfanylchromen-2-one

C14H12O4S — CID 57379230

IUPAC4-methyl-7-(2-oxooxolan-3-yl)sulfanylchromen-2-one
SMILESCc1cc(=O)oc2cc(SC3CCOC3=O)ccc12
InChIInChI=1S/C14H12O4S/c1-8-6-13(15)18-11-7-9(2-3-10(8)11)19-12-4-5-17-14(12)16/h2-3,6-7,12H,4-5H2,1H3
InChIKeyFPDVIZHRROOBHG-UHFFFAOYSA-N
MW276.31 g/mol
LogP2.51
Rot. Bonds2

About 4-methyl-7-(2-oxooxolan-3-yl)sulfanylchromen-2-one

4-methyl-7-(2-oxooxolan-3-yl)sulfanylchromen-2-one (PubChem CID 57379230) has the molecular formula C14H12O4S and a molecular weight of 276.31 g/mol. Its IUPAC name is 4-methyl-7-(2-oxooxolan-3-yl)sulfanylchromen-2-one.

Molecular Properties

Compound Name4-methyl-7-(2-oxooxolan-3-yl)sulfanylchromen-2-one
PubChem CID57379230
Molecular FormulaC14H12O4S
Molecular Weight276.31 g/mol
Exact Mass276.05
IUPAC Name4-methyl-7-(2-oxooxolan-3-yl)sulfanylchromen-2-one
SMILESCc1cc(=O)oc2cc(SC3CCOC3=O)ccc12
InChIInChI=1S/C14H12O4S/c1-8-6-13(15)18-11-7-9(2-3-10(8)11)19-12-4-5-17-14(12)16/h2-3,6-7,12H,4-5H2,1H3
InChIKeyFPDVIZHRROOBHG-UHFFFAOYSA-N
XLogP2.51
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 52.51
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 4-methyl-7-(2-oxooxolan-3-yl)sulfanylchromen-2-one?
The IUPAC name of 4-methyl-7-(2-oxooxolan-3-yl)sulfanylchromen-2-one (CID 57379230) is 4-methyl-7-(2-oxooxolan-3-yl)sulfanylchromen-2-one.
What is the SMILES notation for 4-methyl-7-(2-oxooxolan-3-yl)sulfanylchromen-2-one?
The canonical SMILES for 4-methyl-7-(2-oxooxolan-3-yl)sulfanylchromen-2-one is Cc1cc(=O)oc2cc(SC3CCOC3=O)ccc12.
What is the InChIKey of 4-methyl-7-(2-oxooxolan-3-yl)sulfanylchromen-2-one?
The InChIKey is FPDVIZHRROOBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O4S/c1-8-6-13(15)18-11-7-9(2-3-10(8)11)19-12-4-5-17-14(12)16/h2-3,6-7,12H,4-5H2,1H3.
What are the key properties of 4-methyl-7-(2-oxooxolan-3-yl)sulfanylchromen-2-one?
4-methyl-7-(2-oxooxolan-3-yl)sulfanylchromen-2-one has a molecular weight of 276.31 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-(2-oxooxolan-3-yl)sulfanylchromen-2-one is sourced from PubChem (CID 57379230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).