2-(4-methoxyphenyl)-4,5-diphenyl-2-sulfanylidene-1,3,2lambda5-oxathiaphosphole

C21H17O2PS2 — CID 12943895

IUPAC2-(4-methoxyphenyl)-4,5-diphenyl-2-sulfanylidene-1,3,2lambda5-oxathiaphosphole
SMILESCOc1ccc(P2(=S)OC(c3ccccc3)=C(c3ccccc3)S2)cc1
InChIInChI=1S/C21H17O2PS2/c1-22-18-12-14-19(15-13-18)24(25)23-20(16-8-4-2-5-9-16)21(26-24)17-10-6-3-7-11-17/h2-15H,1H3
InChIKeyALCAOZLOBVVDRT-UHFFFAOYSA-N
MW396.47 g/mol
LogP5.92
Rot. Bonds4

About 2-(4-methoxyphenyl)-4,5-diphenyl-2-sulfanylidene-1,3,2lambda5-oxathiaphosphole

2-(4-methoxyphenyl)-4,5-diphenyl-2-sulfanylidene-1,3,2lambda5-oxathiaphosphole (PubChem CID 12943895) has the molecular formula C21H17O2PS2 and a molecular weight of 396.47 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-4,5-diphenyl-2-sulfanylidene-1,3,2lambda5-oxathiaphosphole.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-4,5-diphenyl-2-sulfanylidene-1,3,2lambda5-oxathiaphosphole
PubChem CID12943895
Molecular FormulaC21H17O2PS2
Molecular Weight396.47 g/mol
Exact Mass396.04
IUPAC Name2-(4-methoxyphenyl)-4,5-diphenyl-2-sulfanylidene-1,3,2lambda5-oxathiaphosphole
SMILESCOc1ccc(P2(=S)OC(c3ccccc3)=C(c3ccccc3)S2)cc1
InChIInChI=1S/C21H17O2PS2/c1-22-18-12-14-19(15-13-18)24(25)23-20(16-8-4-2-5-9-16)21(26-24)17-10-6-3-7-11-17/h2-15H,1H3
InChIKeyALCAOZLOBVVDRT-UHFFFAOYSA-N
XLogP5.92
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.47
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-4,5-diphenyl-2-sulfanylidene-1,3,2lambda5-oxathiaphosphole?
The IUPAC name of 2-(4-methoxyphenyl)-4,5-diphenyl-2-sulfanylidene-1,3,2lambda5-oxathiaphosphole (CID 12943895) is 2-(4-methoxyphenyl)-4,5-diphenyl-2-sulfanylidene-1,3,2lambda5-oxathiaphosphole.
What is the SMILES notation for 2-(4-methoxyphenyl)-4,5-diphenyl-2-sulfanylidene-1,3,2lambda5-oxathiaphosphole?
The canonical SMILES for 2-(4-methoxyphenyl)-4,5-diphenyl-2-sulfanylidene-1,3,2lambda5-oxathiaphosphole is COc1ccc(P2(=S)OC(c3ccccc3)=C(c3ccccc3)S2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-4,5-diphenyl-2-sulfanylidene-1,3,2lambda5-oxathiaphosphole?
The InChIKey is ALCAOZLOBVVDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17O2PS2/c1-22-18-12-14-19(15-13-18)24(25)23-20(16-8-4-2-5-9-16)21(26-24)17-10-6-3-7-11-17/h2-15H,1H3.
What are the key properties of 2-(4-methoxyphenyl)-4,5-diphenyl-2-sulfanylidene-1,3,2lambda5-oxathiaphosphole?
2-(4-methoxyphenyl)-4,5-diphenyl-2-sulfanylidene-1,3,2lambda5-oxathiaphosphole has a molecular weight of 396.47 g/mol, XLogP of 5.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-4,5-diphenyl-2-sulfanylidene-1,3,2lambda5-oxathiaphosphole is sourced from PubChem (CID 12943895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).