4,4,7-trimethylisothiochromene-1,3-dione

C12H12O2S — CID 21428690

IUPAC4,4,7-trimethylisothiochromene-1,3-dione
SMILESCc1ccc2c(c1)C(=O)SC(=O)C2(C)C
InChIInChI=1S/C12H12O2S/c1-7-4-5-9-8(6-7)10(13)15-11(14)12(9,2)3/h4-6H,1-3H3
InChIKeyHSJSYIYADNESQZ-UHFFFAOYSA-N
MW220.29 g/mol
LogP2.69
Rot. Bonds

About 4,4,7-trimethylisothiochromene-1,3-dione

4,4,7-trimethylisothiochromene-1,3-dione (PubChem CID 21428690) has the molecular formula C12H12O2S and a molecular weight of 220.29 g/mol. Its IUPAC name is 4,4,7-trimethylisothiochromene-1,3-dione.

Molecular Properties

Compound Name4,4,7-trimethylisothiochromene-1,3-dione
PubChem CID21428690
Molecular FormulaC12H12O2S
Molecular Weight220.29 g/mol
Exact Mass220.06
IUPAC Name4,4,7-trimethylisothiochromene-1,3-dione
SMILESCc1ccc2c(c1)C(=O)SC(=O)C2(C)C
InChIInChI=1S/C12H12O2S/c1-7-4-5-9-8(6-7)10(13)15-11(14)12(9,2)3/h4-6H,1-3H3
InChIKeyHSJSYIYADNESQZ-UHFFFAOYSA-N
XLogP2.69
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4,7-trimethylisothiochromene-1,3-dione?
The IUPAC name of 4,4,7-trimethylisothiochromene-1,3-dione (CID 21428690) is 4,4,7-trimethylisothiochromene-1,3-dione.
What is the SMILES notation for 4,4,7-trimethylisothiochromene-1,3-dione?
The canonical SMILES for 4,4,7-trimethylisothiochromene-1,3-dione is Cc1ccc2c(c1)C(=O)SC(=O)C2(C)C.
What is the InChIKey of 4,4,7-trimethylisothiochromene-1,3-dione?
The InChIKey is HSJSYIYADNESQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2S/c1-7-4-5-9-8(6-7)10(13)15-11(14)12(9,2)3/h4-6H,1-3H3.
What are the key properties of 4,4,7-trimethylisothiochromene-1,3-dione?
4,4,7-trimethylisothiochromene-1,3-dione has a molecular weight of 220.29 g/mol, XLogP of 2.69, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,7-trimethylisothiochromene-1,3-dione is sourced from PubChem (CID 21428690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).