1,1,4-trioxo-3-phenylthiochromene-2-carbaldehyde

C16H10O4S — CID 135020000

IUPAC1,1,4-trioxo-3-phenylthiochromene-2-carbaldehyde
SMILESO=CC1=C(c2ccccc2)C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C16H10O4S/c17-10-14-15(11-6-2-1-3-7-11)16(18)12-8-4-5-9-13(12)21(14,19)20/h1-10H
InChIKeyIKQOHBOBVSBHNA-UHFFFAOYSA-N
MW298.32 g/mol
LogP2.27
Rot. Bonds2

About 1,1,4-trioxo-3-phenylthiochromene-2-carbaldehyde

1,1,4-trioxo-3-phenylthiochromene-2-carbaldehyde (PubChem CID 135020000) has the molecular formula C16H10O4S and a molecular weight of 298.32 g/mol. Its IUPAC name is 1,1,4-trioxo-3-phenylthiochromene-2-carbaldehyde.

Molecular Properties

Compound Name1,1,4-trioxo-3-phenylthiochromene-2-carbaldehyde
PubChem CID135020000
Molecular FormulaC16H10O4S
Molecular Weight298.32 g/mol
Exact Mass298.03
IUPAC Name1,1,4-trioxo-3-phenylthiochromene-2-carbaldehyde
SMILESO=CC1=C(c2ccccc2)C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C16H10O4S/c17-10-14-15(11-6-2-1-3-7-11)16(18)12-8-4-5-9-13(12)21(14,19)20/h1-10H
InChIKeyIKQOHBOBVSBHNA-UHFFFAOYSA-N
XLogP2.27
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,4-trioxo-3-phenylthiochromene-2-carbaldehyde?
The IUPAC name of 1,1,4-trioxo-3-phenylthiochromene-2-carbaldehyde (CID 135020000) is 1,1,4-trioxo-3-phenylthiochromene-2-carbaldehyde.
What is the SMILES notation for 1,1,4-trioxo-3-phenylthiochromene-2-carbaldehyde?
The canonical SMILES for 1,1,4-trioxo-3-phenylthiochromene-2-carbaldehyde is O=CC1=C(c2ccccc2)C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of 1,1,4-trioxo-3-phenylthiochromene-2-carbaldehyde?
The InChIKey is IKQOHBOBVSBHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10O4S/c17-10-14-15(11-6-2-1-3-7-11)16(18)12-8-4-5-9-13(12)21(14,19)20/h1-10H.
What are the key properties of 1,1,4-trioxo-3-phenylthiochromene-2-carbaldehyde?
1,1,4-trioxo-3-phenylthiochromene-2-carbaldehyde has a molecular weight of 298.32 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,4-trioxo-3-phenylthiochromene-2-carbaldehyde is sourced from PubChem (CID 135020000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).