1-(4-methylsulfanylphenyl)-2-phenyl-3H-2,1λ5-benzazaphosphole 1-oxide

C20H18NOPS — CID 13037489

IUPAC1-(4-methylsulfanylphenyl)-2-phenyl-3H-2,1λ5-benzazaphosphole 1-oxide
SMILESCSc1ccc(P2(=O)c3ccccc3CN2c2ccccc2)cc1
InChIInChI=1S/C20H18NOPS/c1-24-19-13-11-18(12-14-19)23(22)20-10-6-5-7-16(20)15-21(23)17-8-3-2-4-9-17/h2-14H,15H2,1H3
InChIKeyVYAULGPLVPODRI-UHFFFAOYSA-N
MW351.41 g/mol
LogP4.66
Rot. Bonds3

About 1-(4-methylsulfanylphenyl)-2-phenyl-3H-2,1λ5-benzazaphosphole 1-oxide

1-(4-methylsulfanylphenyl)-2-phenyl-3H-2,1λ5-benzazaphosphole 1-oxide (PubChem CID 13037489) has the molecular formula C20H18NOPS and a molecular weight of 351.41 g/mol. Its IUPAC name is 1-(4-methylsulfanylphenyl)-2-phenyl-3H-2,1λ5-benzazaphosphole 1-oxide.

Molecular Properties

Compound Name1-(4-methylsulfanylphenyl)-2-phenyl-3H-2,1λ5-benzazaphosphole 1-oxide
PubChem CID13037489
Molecular FormulaC20H18NOPS
Molecular Weight351.41 g/mol
Exact Mass351.08
IUPAC Name1-(4-methylsulfanylphenyl)-2-phenyl-3H-2,1λ5-benzazaphosphole 1-oxide
SMILESCSc1ccc(P2(=O)c3ccccc3CN2c2ccccc2)cc1
InChIInChI=1S/C20H18NOPS/c1-24-19-13-11-18(12-14-19)23(22)20-10-6-5-7-16(20)15-21(23)17-8-3-2-4-9-17/h2-14H,15H2,1H3
InChIKeyVYAULGPLVPODRI-UHFFFAOYSA-N
XLogP4.66
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 54.66
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 1-(4-methylsulfanylphenyl)-2-phenyl-3H-2,1λ5-benzazaphosphole 1-oxide?
The IUPAC name of 1-(4-methylsulfanylphenyl)-2-phenyl-3H-2,1λ5-benzazaphosphole 1-oxide (CID 13037489) is 1-(4-methylsulfanylphenyl)-2-phenyl-3H-2,1λ5-benzazaphosphole 1-oxide.
What is the SMILES notation for 1-(4-methylsulfanylphenyl)-2-phenyl-3H-2,1λ5-benzazaphosphole 1-oxide?
The canonical SMILES for 1-(4-methylsulfanylphenyl)-2-phenyl-3H-2,1λ5-benzazaphosphole 1-oxide is CSc1ccc(P2(=O)c3ccccc3CN2c2ccccc2)cc1.
What is the InChIKey of 1-(4-methylsulfanylphenyl)-2-phenyl-3H-2,1λ5-benzazaphosphole 1-oxide?
The InChIKey is VYAULGPLVPODRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18NOPS/c1-24-19-13-11-18(12-14-19)23(22)20-10-6-5-7-16(20)15-21(23)17-8-3-2-4-9-17/h2-14H,15H2,1H3.
What are the key properties of 1-(4-methylsulfanylphenyl)-2-phenyl-3H-2,1λ5-benzazaphosphole 1-oxide?
1-(4-methylsulfanylphenyl)-2-phenyl-3H-2,1λ5-benzazaphosphole 1-oxide has a molecular weight of 351.41 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfanylphenyl)-2-phenyl-3H-2,1λ5-benzazaphosphole 1-oxide is sourced from PubChem (CID 13037489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).