3,5-diiodo-4-methylsulfanylaniline

C7H7I2NS — CID 171384885

IUPAC3,5-diiodo-4-methylsulfanylaniline
SMILESCSc1c(I)cc(N)cc1I
InChIInChI=1S/C7H7I2NS/c1-11-7-5(8)2-4(10)3-6(7)9/h2-3H,10H2,1H3
InChIKeyPTEBHGKNIMBJFJ-UHFFFAOYSA-N
MW391.02 g/mol
LogP3.20
Rot. Bonds1

About 3,5-diiodo-4-methylsulfanylaniline

3,5-diiodo-4-methylsulfanylaniline (PubChem CID 171384885) has the molecular formula C7H7I2NS and a molecular weight of 391.02 g/mol. Its IUPAC name is 3,5-diiodo-4-methylsulfanylaniline.

Molecular Properties

Compound Name3,5-diiodo-4-methylsulfanylaniline
PubChem CID171384885
Molecular FormulaC7H7I2NS
Molecular Weight391.02 g/mol
Exact Mass390.84
IUPAC Name3,5-diiodo-4-methylsulfanylaniline
SMILESCSc1c(I)cc(N)cc1I
InChIInChI=1S/C7H7I2NS/c1-11-7-5(8)2-4(10)3-6(7)9/h2-3H,10H2,1H3
InChIKeyPTEBHGKNIMBJFJ-UHFFFAOYSA-N
XLogP3.20
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.02
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,5-diiodo-4-methylsulfanylaniline 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 3,5-diiodo-4-methylsulfanylaniline?
The IUPAC name of 3,5-diiodo-4-methylsulfanylaniline (CID 171384885) is 3,5-diiodo-4-methylsulfanylaniline.
What is the SMILES notation for 3,5-diiodo-4-methylsulfanylaniline?
The canonical SMILES for 3,5-diiodo-4-methylsulfanylaniline is CSc1c(I)cc(N)cc1I.
What is the InChIKey of 3,5-diiodo-4-methylsulfanylaniline?
The InChIKey is PTEBHGKNIMBJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7I2NS/c1-11-7-5(8)2-4(10)3-6(7)9/h2-3H,10H2,1H3.
What are the key properties of 3,5-diiodo-4-methylsulfanylaniline?
3,5-diiodo-4-methylsulfanylaniline has a molecular weight of 391.02 g/mol, XLogP of 3.20, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diiodo-4-methylsulfanylaniline is sourced from PubChem (CID 171384885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).