tert-butyl-(2-diphenylphosphanylethyl)-sulfanylidenephosphanium

C18H23P2S+ — CID 23415503

IUPACtert-butyl-(2-diphenylphosphanylethyl)-sulfanylidenephosphanium
SMILESCC(C)(C)[P+](=S)CCP(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H23P2S/c1-18(2,3)20(21)15-14-19(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13H,14-15H2,1-3H3/q+1
InChIKeyPGUOKKMKCYVQCL-UHFFFAOYSA-N
MW333.40 g/mol
LogP4.86
Rot. Bonds5

About tert-butyl-(2-diphenylphosphanylethyl)-sulfanylidenephosphanium

tert-butyl-(2-diphenylphosphanylethyl)-sulfanylidenephosphanium (PubChem CID 23415503) has the molecular formula C18H23P2S+ and a molecular weight of 333.40 g/mol. Its IUPAC name is tert-butyl-(2-diphenylphosphanylethyl)-sulfanylidenephosphanium.

Molecular Properties

Compound Nametert-butyl-(2-diphenylphosphanylethyl)-sulfanylidenephosphanium
PubChem CID23415503
Molecular FormulaC18H23P2S+
Molecular Weight333.40 g/mol
Exact Mass333.10
IUPAC Nametert-butyl-(2-diphenylphosphanylethyl)-sulfanylidenephosphanium
SMILESCC(C)(C)[P+](=S)CCP(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H23P2S/c1-18(2,3)20(21)15-14-19(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13H,14-15H2,1-3H3/q+1
InChIKeyPGUOKKMKCYVQCL-UHFFFAOYSA-N
XLogP4.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.40
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-(2-diphenylphosphanylethyl)-sulfanylidenephosphanium?
The IUPAC name of tert-butyl-(2-diphenylphosphanylethyl)-sulfanylidenephosphanium (CID 23415503) is tert-butyl-(2-diphenylphosphanylethyl)-sulfanylidenephosphanium.
What is the SMILES notation for tert-butyl-(2-diphenylphosphanylethyl)-sulfanylidenephosphanium?
The canonical SMILES for tert-butyl-(2-diphenylphosphanylethyl)-sulfanylidenephosphanium is CC(C)(C)[P+](=S)CCP(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl-(2-diphenylphosphanylethyl)-sulfanylidenephosphanium?
The InChIKey is PGUOKKMKCYVQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23P2S/c1-18(2,3)20(21)15-14-19(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13H,14-15H2,1-3H3/q+1.
What are the key properties of tert-butyl-(2-diphenylphosphanylethyl)-sulfanylidenephosphanium?
tert-butyl-(2-diphenylphosphanylethyl)-sulfanylidenephosphanium has a molecular weight of 333.40 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-(2-diphenylphosphanylethyl)-sulfanylidenephosphanium is sourced from PubChem (CID 23415503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).