bis[2-(4-methoxyphenyl)ethyl]-selanylidene-sulfanyl-λ5-phosphane

C18H23O2PSSe — CID 50917496

IUPACbis[2-(4-methoxyphenyl)ethyl]-selanylidene-sulfanyl-λ5-phosphane
SMILESCOc1ccc(CCP(S)(=[Se])CCc2ccc(OC)cc2)cc1
InChIInChI=1S/C18H23O2PSSe/c1-19-17-7-3-15(4-8-17)11-13-21(22,23)14-12-16-5-9-18(20-2)10-6-16/h3-10H,11-14H2,1-2H3,(H,22,23)
InChIKeyPVXJHBGAPXYLKQ-UHFFFAOYSA-N
MW413.38 g/mol
LogP4.43
Rot. Bonds8

About bis[2-(4-methoxyphenyl)ethyl]-selanylidene-sulfanyl-λ5-phosphane

bis[2-(4-methoxyphenyl)ethyl]-selanylidene-sulfanyl-λ5-phosphane (PubChem CID 50917496) has the molecular formula C18H23O2PSSe and a molecular weight of 413.38 g/mol. Its IUPAC name is bis[2-(4-methoxyphenyl)ethyl]-selanylidene-sulfanyl-λ5-phosphane.

Molecular Properties

Compound Namebis[2-(4-methoxyphenyl)ethyl]-selanylidene-sulfanyl-λ5-phosphane
PubChem CID50917496
Molecular FormulaC18H23O2PSSe
Molecular Weight413.38 g/mol
Exact Mass414.03
IUPAC Namebis[2-(4-methoxyphenyl)ethyl]-selanylidene-sulfanyl-λ5-phosphane
SMILESCOc1ccc(CCP(S)(=[Se])CCc2ccc(OC)cc2)cc1
InChIInChI=1S/C18H23O2PSSe/c1-19-17-7-3-15(4-8-17)11-13-21(22,23)14-12-16-5-9-18(20-2)10-6-16/h3-10H,11-14H2,1-2H3,(H,22,23)
InChIKeyPVXJHBGAPXYLKQ-UHFFFAOYSA-N
XLogP4.43
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.38
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[2-(4-methoxyphenyl)ethyl]-selanylidene-sulfanyl-λ5-phosphane?
The IUPAC name of bis[2-(4-methoxyphenyl)ethyl]-selanylidene-sulfanyl-λ5-phosphane (CID 50917496) is bis[2-(4-methoxyphenyl)ethyl]-selanylidene-sulfanyl-λ5-phosphane.
What is the SMILES notation for bis[2-(4-methoxyphenyl)ethyl]-selanylidene-sulfanyl-λ5-phosphane?
The canonical SMILES for bis[2-(4-methoxyphenyl)ethyl]-selanylidene-sulfanyl-λ5-phosphane is COc1ccc(CCP(S)(=[Se])CCc2ccc(OC)cc2)cc1.
What is the InChIKey of bis[2-(4-methoxyphenyl)ethyl]-selanylidene-sulfanyl-λ5-phosphane?
The InChIKey is PVXJHBGAPXYLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23O2PSSe/c1-19-17-7-3-15(4-8-17)11-13-21(22,23)14-12-16-5-9-18(20-2)10-6-16/h3-10H,11-14H2,1-2H3,(H,22,23).
What are the key properties of bis[2-(4-methoxyphenyl)ethyl]-selanylidene-sulfanyl-λ5-phosphane?
bis[2-(4-methoxyphenyl)ethyl]-selanylidene-sulfanyl-λ5-phosphane has a molecular weight of 413.38 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(4-methoxyphenyl)ethyl]-selanylidene-sulfanyl-λ5-phosphane is sourced from PubChem (CID 50917496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).