penta-1,3-diynyl-diphenyl-sulfanylidene-λ5-phosphane

C17H13PS — CID 23270081

IUPACpenta-1,3-diynyl-diphenyl-sulfanylidene-λ5-phosphane
SMILESCC#CC#CP(=S)(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H13PS/c1-2-3-10-15-18(19,16-11-6-4-7-12-16)17-13-8-5-9-14-17/h4-9,11-14H,1H3
InChIKeyUBKZUQCDNLUULU-UHFFFAOYSA-N
MW280.33 g/mol
LogP3.10
Rot. Bonds2

About penta-1,3-diynyl-diphenyl-sulfanylidene-λ5-phosphane

penta-1,3-diynyl-diphenyl-sulfanylidene-λ5-phosphane (PubChem CID 23270081) has the molecular formula C17H13PS and a molecular weight of 280.33 g/mol. Its IUPAC name is penta-1,3-diynyl-diphenyl-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Namepenta-1,3-diynyl-diphenyl-sulfanylidene-λ5-phosphane
PubChem CID23270081
Molecular FormulaC17H13PS
Molecular Weight280.33 g/mol
Exact Mass280.05
IUPAC Namepenta-1,3-diynyl-diphenyl-sulfanylidene-λ5-phosphane
SMILESCC#CC#CP(=S)(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H13PS/c1-2-3-10-15-18(19,16-11-6-4-7-12-16)17-13-8-5-9-14-17/h4-9,11-14H,1H3
InChIKeyUBKZUQCDNLUULU-UHFFFAOYSA-N
XLogP3.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of penta-1,3-diynyl-diphenyl-sulfanylidene-λ5-phosphane?
The IUPAC name of penta-1,3-diynyl-diphenyl-sulfanylidene-λ5-phosphane (CID 23270081) is penta-1,3-diynyl-diphenyl-sulfanylidene-λ5-phosphane.
What is the SMILES notation for penta-1,3-diynyl-diphenyl-sulfanylidene-λ5-phosphane?
The canonical SMILES for penta-1,3-diynyl-diphenyl-sulfanylidene-λ5-phosphane is CC#CC#CP(=S)(c1ccccc1)c1ccccc1.
What is the InChIKey of penta-1,3-diynyl-diphenyl-sulfanylidene-λ5-phosphane?
The InChIKey is UBKZUQCDNLUULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13PS/c1-2-3-10-15-18(19,16-11-6-4-7-12-16)17-13-8-5-9-14-17/h4-9,11-14H,1H3.
What are the key properties of penta-1,3-diynyl-diphenyl-sulfanylidene-λ5-phosphane?
penta-1,3-diynyl-diphenyl-sulfanylidene-λ5-phosphane has a molecular weight of 280.33 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for penta-1,3-diynyl-diphenyl-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 23270081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).