5-tert-butyl-2-(4-iodophenyl)-2-methyl-1,3-dithiane

C15H21IS2 — CID 10091893

IUPAC5-tert-butyl-2-(4-iodophenyl)-2-methyl-1,3-dithiane
SMILESCC1(c2ccc(I)cc2)SCC(C(C)(C)C)CS1
InChIInChI=1S/C15H21IS2/c1-14(2,3)12-9-17-15(4,18-10-12)11-5-7-13(16)8-6-11/h5-8,12H,9-10H2,1-4H3
InChIKeyIMNXRTKNUFQEDT-UHFFFAOYSA-N
MW392.37 g/mol
LogP5.61
Rot. Bonds1

About 5-tert-butyl-2-(4-iodophenyl)-2-methyl-1,3-dithiane

5-tert-butyl-2-(4-iodophenyl)-2-methyl-1,3-dithiane (PubChem CID 10091893) has the molecular formula C15H21IS2 and a molecular weight of 392.37 g/mol. Its IUPAC name is 5-tert-butyl-2-(4-iodophenyl)-2-methyl-1,3-dithiane.

Molecular Properties

Compound Name5-tert-butyl-2-(4-iodophenyl)-2-methyl-1,3-dithiane
PubChem CID10091893
Molecular FormulaC15H21IS2
Molecular Weight392.37 g/mol
Exact Mass392.01
IUPAC Name5-tert-butyl-2-(4-iodophenyl)-2-methyl-1,3-dithiane
SMILESCC1(c2ccc(I)cc2)SCC(C(C)(C)C)CS1
InChIInChI=1S/C15H21IS2/c1-14(2,3)12-9-17-15(4,18-10-12)11-5-7-13(16)8-6-11/h5-8,12H,9-10H2,1-4H3
InChIKeyIMNXRTKNUFQEDT-UHFFFAOYSA-N
XLogP5.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.37
LogP ≤ 55.61
H-Bond Donors ≤ 50
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 5-tert-butyl-2-(4-iodophenyl)-2-methyl-1,3-dithiane?
The IUPAC name of 5-tert-butyl-2-(4-iodophenyl)-2-methyl-1,3-dithiane (CID 10091893) is 5-tert-butyl-2-(4-iodophenyl)-2-methyl-1,3-dithiane.
What is the SMILES notation for 5-tert-butyl-2-(4-iodophenyl)-2-methyl-1,3-dithiane?
The canonical SMILES for 5-tert-butyl-2-(4-iodophenyl)-2-methyl-1,3-dithiane is CC1(c2ccc(I)cc2)SCC(C(C)(C)C)CS1.
What is the InChIKey of 5-tert-butyl-2-(4-iodophenyl)-2-methyl-1,3-dithiane?
The InChIKey is IMNXRTKNUFQEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21IS2/c1-14(2,3)12-9-17-15(4,18-10-12)11-5-7-13(16)8-6-11/h5-8,12H,9-10H2,1-4H3.
What are the key properties of 5-tert-butyl-2-(4-iodophenyl)-2-methyl-1,3-dithiane?
5-tert-butyl-2-(4-iodophenyl)-2-methyl-1,3-dithiane has a molecular weight of 392.37 g/mol, XLogP of 5.61, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-(4-iodophenyl)-2-methyl-1,3-dithiane is sourced from PubChem (CID 10091893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).