2-(4-tert-butylphenyl)sulfanyl-5-iodoaniline

C16H18INS — CID 66081770

IUPAC2-(4-tert-butylphenyl)sulfanyl-5-iodoaniline
SMILESCC(C)(C)c1ccc(Sc2ccc(I)cc2N)cc1
InChIInChI=1S/C16H18INS/c1-16(2,3)11-4-7-13(8-5-11)19-15-9-6-12(17)10-14(15)18/h4-10H,18H2,1-3H3
InChIKeyIIJCUCRRHBDVNO-UHFFFAOYSA-N
MW383.30 g/mol
LogP5.32
Rot. Bonds2

About 2-(4-tert-butylphenyl)sulfanyl-5-iodoaniline

2-(4-tert-butylphenyl)sulfanyl-5-iodoaniline (PubChem CID 66081770) has the molecular formula C16H18INS and a molecular weight of 383.30 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)sulfanyl-5-iodoaniline.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)sulfanyl-5-iodoaniline
PubChem CID66081770
Molecular FormulaC16H18INS
Molecular Weight383.30 g/mol
Exact Mass383.02
IUPAC Name2-(4-tert-butylphenyl)sulfanyl-5-iodoaniline
SMILESCC(C)(C)c1ccc(Sc2ccc(I)cc2N)cc1
InChIInChI=1S/C16H18INS/c1-16(2,3)11-4-7-13(8-5-11)19-15-9-6-12(17)10-14(15)18/h4-10H,18H2,1-3H3
InChIKeyIIJCUCRRHBDVNO-UHFFFAOYSA-N
XLogP5.32
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.30
LogP ≤ 55.32
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 2-(4-tert-butylphenyl)sulfanyl-5-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 2-(4-tert-butylphenyl)sulfanyl-5-iodoaniline?
The IUPAC name of 2-(4-tert-butylphenyl)sulfanyl-5-iodoaniline (CID 66081770) is 2-(4-tert-butylphenyl)sulfanyl-5-iodoaniline.
What is the SMILES notation for 2-(4-tert-butylphenyl)sulfanyl-5-iodoaniline?
The canonical SMILES for 2-(4-tert-butylphenyl)sulfanyl-5-iodoaniline is CC(C)(C)c1ccc(Sc2ccc(I)cc2N)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)sulfanyl-5-iodoaniline?
The InChIKey is IIJCUCRRHBDVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18INS/c1-16(2,3)11-4-7-13(8-5-11)19-15-9-6-12(17)10-14(15)18/h4-10H,18H2,1-3H3.
What are the key properties of 2-(4-tert-butylphenyl)sulfanyl-5-iodoaniline?
2-(4-tert-butylphenyl)sulfanyl-5-iodoaniline has a molecular weight of 383.30 g/mol, XLogP of 5.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)sulfanyl-5-iodoaniline is sourced from PubChem (CID 66081770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).