2-methyl-1,4-benzoxathiine-3-carbaldehyde

C10H8O2S — CID 86154933

IUPAC2-methyl-1,4-benzoxathiine-3-carbaldehyde
SMILESCC1=C(C=O)Sc2ccccc2O1
InChIInChI=1S/C10H8O2S/c1-7-10(6-11)13-9-5-3-2-4-8(9)12-7/h2-6H,1H3
InChIKeyFKYQUZAVQYYFPQ-UHFFFAOYSA-N
MW192.24 g/mol
LogP2.60
Rot. Bonds1

About 2-methyl-1,4-benzoxathiine-3-carbaldehyde

2-methyl-1,4-benzoxathiine-3-carbaldehyde (PubChem CID 86154933) has the molecular formula C10H8O2S and a molecular weight of 192.24 g/mol. Its IUPAC name is 2-methyl-1,4-benzoxathiine-3-carbaldehyde.

Molecular Properties

Compound Name2-methyl-1,4-benzoxathiine-3-carbaldehyde
PubChem CID86154933
Molecular FormulaC10H8O2S
Molecular Weight192.24 g/mol
Exact Mass192.02
IUPAC Name2-methyl-1,4-benzoxathiine-3-carbaldehyde
SMILESCC1=C(C=O)Sc2ccccc2O1
InChIInChI=1S/C10H8O2S/c1-7-10(6-11)13-9-5-3-2-4-8(9)12-7/h2-6H,1H3
InChIKeyFKYQUZAVQYYFPQ-UHFFFAOYSA-N
XLogP2.60
TPSA26.30 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 ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-methyl-1,4-benzoxathiine-3-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,4-benzoxathiine-3-carbaldehyde?
The IUPAC name of 2-methyl-1,4-benzoxathiine-3-carbaldehyde (CID 86154933) is 2-methyl-1,4-benzoxathiine-3-carbaldehyde.
What is the SMILES notation for 2-methyl-1,4-benzoxathiine-3-carbaldehyde?
The canonical SMILES for 2-methyl-1,4-benzoxathiine-3-carbaldehyde is CC1=C(C=O)Sc2ccccc2O1.
What is the InChIKey of 2-methyl-1,4-benzoxathiine-3-carbaldehyde?
The InChIKey is FKYQUZAVQYYFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O2S/c1-7-10(6-11)13-9-5-3-2-4-8(9)12-7/h2-6H,1H3.
What are the key properties of 2-methyl-1,4-benzoxathiine-3-carbaldehyde?
2-methyl-1,4-benzoxathiine-3-carbaldehyde has a molecular weight of 192.24 g/mol, XLogP of 2.60, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,4-benzoxathiine-3-carbaldehyde is sourced from PubChem (CID 86154933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).