phenoxathiine-2-carbaldehyde

C13H8O2S — CID 615047

IUPACphenoxathiine-2-carbaldehyde
SMILESO=Cc1ccc2c(c1)Sc1ccccc1O2
InChIInChI=1S/C13H8O2S/c14-8-9-5-6-11-13(7-9)16-12-4-2-1-3-10(12)15-11/h1-8H
InChIKeyNRPVHSBFVSBZMI-UHFFFAOYSA-N
MW228.27 g/mol
LogP3.76
Rot. Bonds1

About phenoxathiine-2-carbaldehyde

phenoxathiine-2-carbaldehyde (PubChem CID 615047) has the molecular formula C13H8O2S and a molecular weight of 228.27 g/mol. Its IUPAC name is phenoxathiine-2-carbaldehyde.

Molecular Properties

Compound Namephenoxathiine-2-carbaldehyde
PubChem CID615047
Molecular FormulaC13H8O2S
Molecular Weight228.27 g/mol
Exact Mass228.02
IUPAC Namephenoxathiine-2-carbaldehyde
SMILESO=Cc1ccc2c(c1)Sc1ccccc1O2
InChIInChI=1S/C13H8O2S/c14-8-9-5-6-11-13(7-9)16-12-4-2-1-3-10(12)15-11/h1-8H
InChIKeyNRPVHSBFVSBZMI-UHFFFAOYSA-N
XLogP3.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenoxathiine-2-carbaldehyde?
The IUPAC name of phenoxathiine-2-carbaldehyde (CID 615047) is phenoxathiine-2-carbaldehyde.
What is the SMILES notation for phenoxathiine-2-carbaldehyde?
The canonical SMILES for phenoxathiine-2-carbaldehyde is O=Cc1ccc2c(c1)Sc1ccccc1O2.
What is the InChIKey of phenoxathiine-2-carbaldehyde?
The InChIKey is NRPVHSBFVSBZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8O2S/c14-8-9-5-6-11-13(7-9)16-12-4-2-1-3-10(12)15-11/h1-8H.
What are the key properties of phenoxathiine-2-carbaldehyde?
phenoxathiine-2-carbaldehyde has a molecular weight of 228.27 g/mol, XLogP of 3.76, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenoxathiine-2-carbaldehyde is sourced from PubChem (CID 615047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).