5-(4-chlorophenyl)sulfanyl-2-iodoaniline

C12H9ClINS — CID 91876706

IUPAC5-(4-chlorophenyl)sulfanyl-2-iodoaniline
SMILESNc1cc(Sc2ccc(Cl)cc2)ccc1I
InChIInChI=1S/C12H9ClINS/c13-8-1-3-9(4-2-8)16-10-5-6-11(14)12(15)7-10/h1-7H,15H2
InChIKeyMDZVVJYYWLEPRM-UHFFFAOYSA-N
MW361.64 g/mol
LogP4.68
Rot. Bonds2

About 5-(4-chlorophenyl)sulfanyl-2-iodoaniline

5-(4-chlorophenyl)sulfanyl-2-iodoaniline (PubChem CID 91876706) has the molecular formula C12H9ClINS and a molecular weight of 361.64 g/mol. Its IUPAC name is 5-(4-chlorophenyl)sulfanyl-2-iodoaniline.

Molecular Properties

Compound Name5-(4-chlorophenyl)sulfanyl-2-iodoaniline
PubChem CID91876706
Molecular FormulaC12H9ClINS
Molecular Weight361.64 g/mol
Exact Mass360.92
IUPAC Name5-(4-chlorophenyl)sulfanyl-2-iodoaniline
SMILESNc1cc(Sc2ccc(Cl)cc2)ccc1I
InChIInChI=1S/C12H9ClINS/c13-8-1-3-9(4-2-8)16-10-5-6-11(14)12(15)7-10/h1-7H,15H2
InChIKeyMDZVVJYYWLEPRM-UHFFFAOYSA-N
XLogP4.68
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.64
LogP ≤ 54.68
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 5-(4-chlorophenyl)sulfanyl-2-iodoaniline 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 5-(4-chlorophenyl)sulfanyl-2-iodoaniline?
The IUPAC name of 5-(4-chlorophenyl)sulfanyl-2-iodoaniline (CID 91876706) is 5-(4-chlorophenyl)sulfanyl-2-iodoaniline.
What is the SMILES notation for 5-(4-chlorophenyl)sulfanyl-2-iodoaniline?
The canonical SMILES for 5-(4-chlorophenyl)sulfanyl-2-iodoaniline is Nc1cc(Sc2ccc(Cl)cc2)ccc1I.
What is the InChIKey of 5-(4-chlorophenyl)sulfanyl-2-iodoaniline?
The InChIKey is MDZVVJYYWLEPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClINS/c13-8-1-3-9(4-2-8)16-10-5-6-11(14)12(15)7-10/h1-7H,15H2.
What are the key properties of 5-(4-chlorophenyl)sulfanyl-2-iodoaniline?
5-(4-chlorophenyl)sulfanyl-2-iodoaniline has a molecular weight of 361.64 g/mol, XLogP of 4.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)sulfanyl-2-iodoaniline is sourced from PubChem (CID 91876706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).