3-[6-iodo-2-methoxy-3-(sulfanylmethyl)phenyl]benzaldehyde

C15H13IO2S — CID 163505873

IUPAC3-[6-iodo-2-methoxy-3-(sulfanylmethyl)phenyl]benzaldehyde
SMILESCOc1c(CS)ccc(I)c1-c1cccc(C=O)c1
InChIInChI=1S/C15H13IO2S/c1-18-15-12(9-19)5-6-13(16)14(15)11-4-2-3-10(7-11)8-17/h2-8,19H,9H2,1H3
InChIKeyCYNCMWNAOAYMLJ-UHFFFAOYSA-N
MW384.24 g/mol
LogP4.21
Rot. Bonds4

About 3-[6-iodo-2-methoxy-3-(sulfanylmethyl)phenyl]benzaldehyde

3-[6-iodo-2-methoxy-3-(sulfanylmethyl)phenyl]benzaldehyde (PubChem CID 163505873) has the molecular formula C15H13IO2S and a molecular weight of 384.24 g/mol. Its IUPAC name is 3-[6-iodo-2-methoxy-3-(sulfanylmethyl)phenyl]benzaldehyde.

Molecular Properties

Compound Name3-[6-iodo-2-methoxy-3-(sulfanylmethyl)phenyl]benzaldehyde
PubChem CID163505873
Molecular FormulaC15H13IO2S
Molecular Weight384.24 g/mol
Exact Mass383.97
IUPAC Name3-[6-iodo-2-methoxy-3-(sulfanylmethyl)phenyl]benzaldehyde
SMILESCOc1c(CS)ccc(I)c1-c1cccc(C=O)c1
InChIInChI=1S/C15H13IO2S/c1-18-15-12(9-19)5-6-13(16)14(15)11-4-2-3-10(7-11)8-17/h2-8,19H,9H2,1H3
InChIKeyCYNCMWNAOAYMLJ-UHFFFAOYSA-N
XLogP4.21
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.24
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-[6-iodo-2-methoxy-3-(sulfanylmethyl)phenyl]benzaldehyde 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 3-[6-iodo-2-methoxy-3-(sulfanylmethyl)phenyl]benzaldehyde?
The IUPAC name of 3-[6-iodo-2-methoxy-3-(sulfanylmethyl)phenyl]benzaldehyde (CID 163505873) is 3-[6-iodo-2-methoxy-3-(sulfanylmethyl)phenyl]benzaldehyde.
What is the SMILES notation for 3-[6-iodo-2-methoxy-3-(sulfanylmethyl)phenyl]benzaldehyde?
The canonical SMILES for 3-[6-iodo-2-methoxy-3-(sulfanylmethyl)phenyl]benzaldehyde is COc1c(CS)ccc(I)c1-c1cccc(C=O)c1.
What is the InChIKey of 3-[6-iodo-2-methoxy-3-(sulfanylmethyl)phenyl]benzaldehyde?
The InChIKey is CYNCMWNAOAYMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13IO2S/c1-18-15-12(9-19)5-6-13(16)14(15)11-4-2-3-10(7-11)8-17/h2-8,19H,9H2,1H3.
What are the key properties of 3-[6-iodo-2-methoxy-3-(sulfanylmethyl)phenyl]benzaldehyde?
3-[6-iodo-2-methoxy-3-(sulfanylmethyl)phenyl]benzaldehyde has a molecular weight of 384.24 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-iodo-2-methoxy-3-(sulfanylmethyl)phenyl]benzaldehyde is sourced from PubChem (CID 163505873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).