(5-tert-butyl-1,3-dithian-2-yl)-triphenylphosphanium chloride

C26H30ClPS2 — CID 10254249

IUPAC(5-tert-butyl-1,3-dithian-2-yl)-triphenylphosphanium chloride
SMILESCC(C)(C)C1CSC([P+](c2ccccc2)(c2ccccc2)c2ccccc2)SC1.[Cl-]
InChIInChI=1S/C26H30PS2.ClH/c1-26(2,3)21-19-28-25(29-20-21)27(22-13-7-4-8-14-22,23-15-9-5-10-16-23)24-17-11-6-12-18-24;/h4-18,21,25H,19-20H2,1-3H3;1H/q+1;/p-1
InChIKeyODMNUECNEQIOFF-UHFFFAOYSA-M
MW473.09 g/mol
LogP3.41
Rot. Bonds4

About (5-tert-butyl-1,3-dithian-2-yl)-triphenylphosphanium chloride

(5-tert-butyl-1,3-dithian-2-yl)-triphenylphosphanium chloride (PubChem CID 10254249) has the molecular formula C26H30ClPS2 and a molecular weight of 473.09 g/mol. Its IUPAC name is (5-tert-butyl-1,3-dithian-2-yl)-triphenylphosphanium chloride.

Molecular Properties

Compound Name(5-tert-butyl-1,3-dithian-2-yl)-triphenylphosphanium chloride
PubChem CID10254249
Molecular FormulaC26H30ClPS2
Molecular Weight473.09 g/mol
Exact Mass472.12
IUPAC Name(5-tert-butyl-1,3-dithian-2-yl)-triphenylphosphanium chloride
SMILESCC(C)(C)C1CSC([P+](c2ccccc2)(c2ccccc2)c2ccccc2)SC1.[Cl-]
InChIInChI=1S/C26H30PS2.ClH/c1-26(2,3)21-19-28-25(29-20-21)27(22-13-7-4-8-14-22,23-15-9-5-10-16-23)24-17-11-6-12-18-24;/h4-18,21,25H,19-20H2,1-3H3;1H/q+1;/p-1
InChIKeyODMNUECNEQIOFF-UHFFFAOYSA-M
XLogP3.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.09
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5-tert-butyl-1,3-dithian-2-yl)-methyl-diphenylphosphanium chloride
CID 10431723
(5-tert-butyl-1,3-dithian-2-yl)-dimethyl-methylsulfanylphosphanium
CID 10365525
1,4-dithian-2-yl(triphenyl)phosphanium
CID 87547943
(5,5-dimethyl-1,3-dithian-2-yl)-dimethyl-phenylphosphanium
CID 10433061
cyclohexyl(triphenyl)phosphanium chloride
CID 18407754
5-tert-butyl-2-prop-1-ynyl-1,3-dithiane
CID 22421009
3,4-ditert-butyl-2-phenyl-1,3-thiazolidine
CID 70865831
(1-tert-butyl-2-oxopyrrolidin-3-yl)-triphenylphosphanium bromide
CID 22403727
5-tert-butyl-2-(4-ethynyl-3-methylphenyl)-1,3-dithiane
CID 134109533
triphenyl-(4-triphenylphosphaniumylcyclohex-2-en-1-yl)phosphanium
CID 11083310
cyclodecyl(triphenyl)phosphanium
CID 156526903
2-tert-butyl-2,3-dihydro-1H-indene;methane
CID 159665212

Frequently Asked Questions

What is the IUPAC name of (5-tert-butyl-1,3-dithian-2-yl)-triphenylphosphanium chloride?
The IUPAC name of (5-tert-butyl-1,3-dithian-2-yl)-triphenylphosphanium chloride (CID 10254249) is (5-tert-butyl-1,3-dithian-2-yl)-triphenylphosphanium chloride.
What is the SMILES notation for (5-tert-butyl-1,3-dithian-2-yl)-triphenylphosphanium chloride?
The canonical SMILES for (5-tert-butyl-1,3-dithian-2-yl)-triphenylphosphanium chloride is CC(C)(C)C1CSC([P+](c2ccccc2)(c2ccccc2)c2ccccc2)SC1.[Cl-].
What is the InChIKey of (5-tert-butyl-1,3-dithian-2-yl)-triphenylphosphanium chloride?
The InChIKey is ODMNUECNEQIOFF-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H30PS2.ClH/c1-26(2,3)21-19-28-25(29-20-21)27(22-13-7-4-8-14-22,23-15-9-5-10-16-23)24-17-11-6-12-18-24;/h4-18,21,25H,19-20H2,1-3H3;1H/q+1;/p-1.
What are the key properties of (5-tert-butyl-1,3-dithian-2-yl)-triphenylphosphanium chloride?
(5-tert-butyl-1,3-dithian-2-yl)-triphenylphosphanium chloride has a molecular weight of 473.09 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-tert-butyl-1,3-dithian-2-yl)-triphenylphosphanium chloride is sourced from PubChem (CID 10254249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).