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

C21H28ClPS2 — CID 10431723

IUPAC(5-tert-butyl-1,3-dithian-2-yl)-methyl-diphenylphosphanium chloride
SMILESCC(C)(C)C1CSC([P+](C)(c2ccccc2)c2ccccc2)SC1.[Cl-]
InChIInChI=1S/C21H28PS2.ClH/c1-21(2,3)17-15-23-20(24-16-17)22(4,18-11-7-5-8-12-18)19-13-9-6-10-14-19;/h5-14,17,20H,15-16H2,1-4H3;1H/q+1;/p-1
InChIKeyFSQMCQXBEQEDQI-UHFFFAOYSA-M
MW411.02 g/mol
LogP2.71
Rot. Bonds3

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

(5-tert-butyl-1,3-dithian-2-yl)-methyl-diphenylphosphanium chloride (PubChem CID 10431723) has the molecular formula C21H28ClPS2 and a molecular weight of 411.02 g/mol. Its IUPAC name is (5-tert-butyl-1,3-dithian-2-yl)-methyl-diphenylphosphanium chloride.

Molecular Properties

Compound Name(5-tert-butyl-1,3-dithian-2-yl)-methyl-diphenylphosphanium chloride
PubChem CID10431723
Molecular FormulaC21H28ClPS2
Molecular Weight411.02 g/mol
Exact Mass410.11
IUPAC Name(5-tert-butyl-1,3-dithian-2-yl)-methyl-diphenylphosphanium chloride
SMILESCC(C)(C)C1CSC([P+](C)(c2ccccc2)c2ccccc2)SC1.[Cl-]
InChIInChI=1S/C21H28PS2.ClH/c1-21(2,3)17-15-23-20(24-16-17)22(4,18-11-7-5-8-12-18)19-13-9-6-10-14-19;/h5-14,17,20H,15-16H2,1-4H3;1H/q+1;/p-1
InChIKeyFSQMCQXBEQEDQI-UHFFFAOYSA-M
XLogP2.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.02
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-tert-butyl-1,3-dithian-2-yl)-methyl-diphenylphosphanium chloride?
The IUPAC name of (5-tert-butyl-1,3-dithian-2-yl)-methyl-diphenylphosphanium chloride (CID 10431723) is (5-tert-butyl-1,3-dithian-2-yl)-methyl-diphenylphosphanium chloride.
What is the SMILES notation for (5-tert-butyl-1,3-dithian-2-yl)-methyl-diphenylphosphanium chloride?
The canonical SMILES for (5-tert-butyl-1,3-dithian-2-yl)-methyl-diphenylphosphanium chloride is CC(C)(C)C1CSC([P+](C)(c2ccccc2)c2ccccc2)SC1.[Cl-].
What is the InChIKey of (5-tert-butyl-1,3-dithian-2-yl)-methyl-diphenylphosphanium chloride?
The InChIKey is FSQMCQXBEQEDQI-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H28PS2.ClH/c1-21(2,3)17-15-23-20(24-16-17)22(4,18-11-7-5-8-12-18)19-13-9-6-10-14-19;/h5-14,17,20H,15-16H2,1-4H3;1H/q+1;/p-1.
What are the key properties of (5-tert-butyl-1,3-dithian-2-yl)-methyl-diphenylphosphanium chloride?
(5-tert-butyl-1,3-dithian-2-yl)-methyl-diphenylphosphanium chloride has a molecular weight of 411.02 g/mol, XLogP of 2.71, 3 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)-methyl-diphenylphosphanium chloride is sourced from PubChem (CID 10431723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).