2-(2,5-dichlorophenyl)sulfanyl-5-iodoaniline

C12H8Cl2INS — CID 66082358

IUPAC2-(2,5-dichlorophenyl)sulfanyl-5-iodoaniline
SMILESNc1cc(I)ccc1Sc1cc(Cl)ccc1Cl
InChIInChI=1S/C12H8Cl2INS/c13-7-1-3-9(14)12(5-7)17-11-4-2-8(15)6-10(11)16/h1-6H,16H2
InChIKeyBTYUZGYTYQTVKA-UHFFFAOYSA-N
MW396.08 g/mol
LogP5.33
Rot. Bonds2

About 2-(2,5-dichlorophenyl)sulfanyl-5-iodoaniline

2-(2,5-dichlorophenyl)sulfanyl-5-iodoaniline (PubChem CID 66082358) has the molecular formula C12H8Cl2INS and a molecular weight of 396.08 g/mol. Its IUPAC name is 2-(2,5-dichlorophenyl)sulfanyl-5-iodoaniline.

Molecular Properties

Compound Name2-(2,5-dichlorophenyl)sulfanyl-5-iodoaniline
PubChem CID66082358
Molecular FormulaC12H8Cl2INS
Molecular Weight396.08 g/mol
Exact Mass394.88
IUPAC Name2-(2,5-dichlorophenyl)sulfanyl-5-iodoaniline
SMILESNc1cc(I)ccc1Sc1cc(Cl)ccc1Cl
InChIInChI=1S/C12H8Cl2INS/c13-7-1-3-9(14)12(5-7)17-11-4-2-8(15)6-10(11)16/h1-6H,16H2
InChIKeyBTYUZGYTYQTVKA-UHFFFAOYSA-N
XLogP5.33
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.08
LogP ≤ 55.33
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dichlorophenyl)sulfanyl-5-iodoaniline?
The IUPAC name of 2-(2,5-dichlorophenyl)sulfanyl-5-iodoaniline (CID 66082358) is 2-(2,5-dichlorophenyl)sulfanyl-5-iodoaniline.
What is the SMILES notation for 2-(2,5-dichlorophenyl)sulfanyl-5-iodoaniline?
The canonical SMILES for 2-(2,5-dichlorophenyl)sulfanyl-5-iodoaniline is Nc1cc(I)ccc1Sc1cc(Cl)ccc1Cl.
What is the InChIKey of 2-(2,5-dichlorophenyl)sulfanyl-5-iodoaniline?
The InChIKey is BTYUZGYTYQTVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2INS/c13-7-1-3-9(14)12(5-7)17-11-4-2-8(15)6-10(11)16/h1-6H,16H2.
What are the key properties of 2-(2,5-dichlorophenyl)sulfanyl-5-iodoaniline?
2-(2,5-dichlorophenyl)sulfanyl-5-iodoaniline has a molecular weight of 396.08 g/mol, XLogP of 5.33, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dichlorophenyl)sulfanyl-5-iodoaniline is sourced from PubChem (CID 66082358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).