3-oxo-1,4-dihydroisothiochromene-4-carbaldehyde

C10H8O2S — CID 91468533

IUPAC3-oxo-1,4-dihydroisothiochromene-4-carbaldehyde
SMILESO=CC1C(=O)SCc2ccccc21
InChIInChI=1S/C10H8O2S/c11-5-9-8-4-2-1-3-7(8)6-13-10(9)12/h1-5,9H,6H2
InChIKeyAGHHDYXVCHIDCL-UHFFFAOYSA-N
MW192.24 g/mol
LogP1.74
Rot. Bonds1

About 3-oxo-1,4-dihydroisothiochromene-4-carbaldehyde

3-oxo-1,4-dihydroisothiochromene-4-carbaldehyde (PubChem CID 91468533) has the molecular formula C10H8O2S and a molecular weight of 192.24 g/mol. Its IUPAC name is 3-oxo-1,4-dihydroisothiochromene-4-carbaldehyde.

Molecular Properties

Compound Name3-oxo-1,4-dihydroisothiochromene-4-carbaldehyde
PubChem CID91468533
Molecular FormulaC10H8O2S
Molecular Weight192.24 g/mol
Exact Mass192.02
IUPAC Name3-oxo-1,4-dihydroisothiochromene-4-carbaldehyde
SMILESO=CC1C(=O)SCc2ccccc21
InChIInChI=1S/C10H8O2S/c11-5-9-8-4-2-1-3-7(8)6-13-10(9)12/h1-5,9H,6H2
InChIKeyAGHHDYXVCHIDCL-UHFFFAOYSA-N
XLogP1.74
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-1,4-dihydroisothiochromene-4-carbaldehyde?
The IUPAC name of 3-oxo-1,4-dihydroisothiochromene-4-carbaldehyde (CID 91468533) is 3-oxo-1,4-dihydroisothiochromene-4-carbaldehyde.
What is the SMILES notation for 3-oxo-1,4-dihydroisothiochromene-4-carbaldehyde?
The canonical SMILES for 3-oxo-1,4-dihydroisothiochromene-4-carbaldehyde is O=CC1C(=O)SCc2ccccc21.
What is the InChIKey of 3-oxo-1,4-dihydroisothiochromene-4-carbaldehyde?
The InChIKey is AGHHDYXVCHIDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O2S/c11-5-9-8-4-2-1-3-7(8)6-13-10(9)12/h1-5,9H,6H2.
What are the key properties of 3-oxo-1,4-dihydroisothiochromene-4-carbaldehyde?
3-oxo-1,4-dihydroisothiochromene-4-carbaldehyde has a molecular weight of 192.24 g/mol, XLogP of 1.74, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-1,4-dihydroisothiochromene-4-carbaldehyde is sourced from PubChem (CID 91468533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).