1-[diphenyl(phosphoroso)methyl]sulfanyl-4-methylbenzene

C20H17OPS — CID 23361448

IUPAC1-[diphenyl(phosphoroso)methyl]sulfanyl-4-methylbenzene
SMILESCc1ccc(SC(P=O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H17OPS/c1-16-12-14-19(15-13-16)23-20(22-21,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15H,1H3
InChIKeyURZIZVLKDXVUIU-UHFFFAOYSA-N
MW336.40 g/mol
LogP6.28
Rot. Bonds5

About 1-[diphenyl(phosphoroso)methyl]sulfanyl-4-methylbenzene

1-[diphenyl(phosphoroso)methyl]sulfanyl-4-methylbenzene (PubChem CID 23361448) has the molecular formula C20H17OPS and a molecular weight of 336.40 g/mol. Its IUPAC name is 1-[diphenyl(phosphoroso)methyl]sulfanyl-4-methylbenzene.

Molecular Properties

Compound Name1-[diphenyl(phosphoroso)methyl]sulfanyl-4-methylbenzene
PubChem CID23361448
Molecular FormulaC20H17OPS
Molecular Weight336.40 g/mol
Exact Mass336.07
IUPAC Name1-[diphenyl(phosphoroso)methyl]sulfanyl-4-methylbenzene
SMILESCc1ccc(SC(P=O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H17OPS/c1-16-12-14-19(15-13-16)23-20(22-21,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15H,1H3
InChIKeyURZIZVLKDXVUIU-UHFFFAOYSA-N
XLogP6.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.40
LogP ≤ 56.28
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-[diphenyl(phosphoroso)methyl]sulfanyl-4-methylbenzene?
The IUPAC name of 1-[diphenyl(phosphoroso)methyl]sulfanyl-4-methylbenzene (CID 23361448) is 1-[diphenyl(phosphoroso)methyl]sulfanyl-4-methylbenzene.
What is the SMILES notation for 1-[diphenyl(phosphoroso)methyl]sulfanyl-4-methylbenzene?
The canonical SMILES for 1-[diphenyl(phosphoroso)methyl]sulfanyl-4-methylbenzene is Cc1ccc(SC(P=O)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-[diphenyl(phosphoroso)methyl]sulfanyl-4-methylbenzene?
The InChIKey is URZIZVLKDXVUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17OPS/c1-16-12-14-19(15-13-16)23-20(22-21,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15H,1H3.
What are the key properties of 1-[diphenyl(phosphoroso)methyl]sulfanyl-4-methylbenzene?
1-[diphenyl(phosphoroso)methyl]sulfanyl-4-methylbenzene has a molecular weight of 336.40 g/mol, XLogP of 6.28, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[diphenyl(phosphoroso)methyl]sulfanyl-4-methylbenzene is sourced from PubChem (CID 23361448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).