1,2-bis(4-methylphenyl)-3-thiophosphorosobenzene

C20H17PS — CID 70446791

IUPAC1,2-bis(4-methylphenyl)-3-thiophosphorosobenzene
SMILESCc1ccc(-c2cccc(P=S)c2-c2ccc(C)cc2)cc1
InChIInChI=1S/C20H17PS/c1-14-6-10-16(11-7-14)18-4-3-5-19(21-22)20(18)17-12-8-15(2)9-13-17/h3-13H,1-2H3
InChIKeyJUKCDDKOGARZAD-UHFFFAOYSA-N
MW320.40 g/mol
LogP5.67
Rot. Bonds3

About 1,2-bis(4-methylphenyl)-3-thiophosphorosobenzene

1,2-bis(4-methylphenyl)-3-thiophosphorosobenzene (PubChem CID 70446791) has the molecular formula C20H17PS and a molecular weight of 320.40 g/mol. Its IUPAC name is 1,2-bis(4-methylphenyl)-3-thiophosphorosobenzene.

Molecular Properties

Compound Name1,2-bis(4-methylphenyl)-3-thiophosphorosobenzene
PubChem CID70446791
Molecular FormulaC20H17PS
Molecular Weight320.40 g/mol
Exact Mass320.08
IUPAC Name1,2-bis(4-methylphenyl)-3-thiophosphorosobenzene
SMILESCc1ccc(-c2cccc(P=S)c2-c2ccc(C)cc2)cc1
InChIInChI=1S/C20H17PS/c1-14-6-10-16(11-7-14)18-4-3-5-19(21-22)20(18)17-12-8-15(2)9-13-17/h3-13H,1-2H3
InChIKeyJUKCDDKOGARZAD-UHFFFAOYSA-N
XLogP5.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.40
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2-bis(4-methylphenyl)-3-thiophosphorosobenzene?
The IUPAC name of 1,2-bis(4-methylphenyl)-3-thiophosphorosobenzene (CID 70446791) is 1,2-bis(4-methylphenyl)-3-thiophosphorosobenzene.
What is the SMILES notation for 1,2-bis(4-methylphenyl)-3-thiophosphorosobenzene?
The canonical SMILES for 1,2-bis(4-methylphenyl)-3-thiophosphorosobenzene is Cc1ccc(-c2cccc(P=S)c2-c2ccc(C)cc2)cc1.
What is the InChIKey of 1,2-bis(4-methylphenyl)-3-thiophosphorosobenzene?
The InChIKey is JUKCDDKOGARZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17PS/c1-14-6-10-16(11-7-14)18-4-3-5-19(21-22)20(18)17-12-8-15(2)9-13-17/h3-13H,1-2H3.
What are the key properties of 1,2-bis(4-methylphenyl)-3-thiophosphorosobenzene?
1,2-bis(4-methylphenyl)-3-thiophosphorosobenzene has a molecular weight of 320.40 g/mol, XLogP of 5.67, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(4-methylphenyl)-3-thiophosphorosobenzene is sourced from PubChem (CID 70446791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).