[2-(4-tert-butylanilino)-6-chlorophenyl] thiohypoiodite;ethane

C18H23ClINS — CID 162519294

IUPAC[2-(4-tert-butylanilino)-6-chlorophenyl] thiohypoiodite;ethane
SMILESCC.CC(C)(C)c1ccc(Nc2cccc(Cl)c2SI)cc1
InChIInChI=1S/C16H17ClINS.C2H6/c1-16(2,3)11-7-9-12(10-8-11)19-14-6-4-5-13(17)15(14)20-18;1-2/h4-10,19H,1-3H3;1-2H3
InChIKeyUXSYBZDBGCOOFQ-UHFFFAOYSA-N
MW447.81 g/mol
LogP7.85
Rot. Bonds3

About [2-(4-tert-butylanilino)-6-chlorophenyl] thiohypoiodite;ethane

[2-(4-tert-butylanilino)-6-chlorophenyl] thiohypoiodite;ethane (PubChem CID 162519294) has the molecular formula C18H23ClINS and a molecular weight of 447.81 g/mol. Its IUPAC name is [2-(4-tert-butylanilino)-6-chlorophenyl] thiohypoiodite;ethane.

Molecular Properties

Compound Name[2-(4-tert-butylanilino)-6-chlorophenyl] thiohypoiodite;ethane
PubChem CID162519294
Molecular FormulaC18H23ClINS
Molecular Weight447.81 g/mol
Exact Mass447.03
IUPAC Name[2-(4-tert-butylanilino)-6-chlorophenyl] thiohypoiodite;ethane
SMILESCC.CC(C)(C)c1ccc(Nc2cccc(Cl)c2SI)cc1
InChIInChI=1S/C16H17ClINS.C2H6/c1-16(2,3)11-7-9-12(10-8-11)19-14-6-4-5-13(17)15(14)20-18;1-2/h4-10,19H,1-3H3;1-2H3
InChIKeyUXSYBZDBGCOOFQ-UHFFFAOYSA-N
XLogP7.85
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.81
LogP ≤ 57.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(4-tert-butylanilino)-6-chlorophenyl] thiohypoiodite;ethane?
The IUPAC name of [2-(4-tert-butylanilino)-6-chlorophenyl] thiohypoiodite;ethane (CID 162519294) is [2-(4-tert-butylanilino)-6-chlorophenyl] thiohypoiodite;ethane.
What is the SMILES notation for [2-(4-tert-butylanilino)-6-chlorophenyl] thiohypoiodite;ethane?
The canonical SMILES for [2-(4-tert-butylanilino)-6-chlorophenyl] thiohypoiodite;ethane is CC.CC(C)(C)c1ccc(Nc2cccc(Cl)c2SI)cc1.
What is the InChIKey of [2-(4-tert-butylanilino)-6-chlorophenyl] thiohypoiodite;ethane?
The InChIKey is UXSYBZDBGCOOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClINS.C2H6/c1-16(2,3)11-7-9-12(10-8-11)19-14-6-4-5-13(17)15(14)20-18;1-2/h4-10,19H,1-3H3;1-2H3.
What are the key properties of [2-(4-tert-butylanilino)-6-chlorophenyl] thiohypoiodite;ethane?
[2-(4-tert-butylanilino)-6-chlorophenyl] thiohypoiodite;ethane has a molecular weight of 447.81 g/mol, XLogP of 7.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-tert-butylanilino)-6-chlorophenyl] thiohypoiodite;ethane is sourced from PubChem (CID 162519294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).