1-bis(4-methylsulfanylphenyl)phosphoryl-4-methylsulfanylbenzene

C21H21OPS3 — CID 5094055

IUPAC1-bis(4-methylsulfanylphenyl)phosphoryl-4-methylsulfanylbenzene
SMILESCSc1ccc(P(=O)(c2ccc(SC)cc2)c2ccc(SC)cc2)cc1
InChIInChI=1S/C21H21OPS3/c1-24-19-10-4-16(5-11-19)23(22,17-6-12-20(25-2)13-7-17)18-8-14-21(26-3)15-9-18/h4-15H,1-3H3
InChIKeyQTHPEWFAAFLBMM-UHFFFAOYSA-N
MW416.57 g/mol
LogP5.49
Rot. Bonds6

About 1-bis(4-methylsulfanylphenyl)phosphoryl-4-methylsulfanylbenzene

1-bis(4-methylsulfanylphenyl)phosphoryl-4-methylsulfanylbenzene (PubChem CID 5094055) has the molecular formula C21H21OPS3 and a molecular weight of 416.57 g/mol. Its IUPAC name is 1-bis(4-methylsulfanylphenyl)phosphoryl-4-methylsulfanylbenzene.

Molecular Properties

Compound Name1-bis(4-methylsulfanylphenyl)phosphoryl-4-methylsulfanylbenzene
PubChem CID5094055
Molecular FormulaC21H21OPS3
Molecular Weight416.57 g/mol
Exact Mass416.05
IUPAC Name1-bis(4-methylsulfanylphenyl)phosphoryl-4-methylsulfanylbenzene
SMILESCSc1ccc(P(=O)(c2ccc(SC)cc2)c2ccc(SC)cc2)cc1
InChIInChI=1S/C21H21OPS3/c1-24-19-10-4-16(5-11-19)23(22,17-6-12-20(25-2)13-7-17)18-8-14-21(26-3)15-9-18/h4-15H,1-3H3
InChIKeyQTHPEWFAAFLBMM-UHFFFAOYSA-N
XLogP5.49
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.57
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Phosphine, tris(p-methylthiophenyl)-
CID 207408
Tris(phenylthio)methane
CID 615706
Phosphine, 1,2-ethanediylbis[bis[2-(methylthio)phenyl]-
CID 397601
Phosphine, tris(2-(methylthio)phenyl)-
CID 398155
Methyl (2-thiophenoxyethyl)-phenylphosphine oxide
CID 365464
1,2-Bis(bis(4-(methylthio)phenyl)phosphino)ethane
CID 13983266
(Phenylthio)methyltriphenylphosphonium Chloride
CID 11080318
[2-(Methylsulfanyl)phenyl](diphenyl)phosphane
CID 329211
Phosphine sulfide, tris(p-methylthiophenyl)-
CID 3057410
1,1,3-Tris(phenylthio)-1-propene
CID 4048974
((1,3-Bis(phenylthio)propyl)thio)benzene
CID 321322
Phosphorotrithioic acid, S,S,S-triphenyl ester
CID 6453855

Frequently Asked Questions

What is the IUPAC name of 1-bis(4-methylsulfanylphenyl)phosphoryl-4-methylsulfanylbenzene?
The IUPAC name of 1-bis(4-methylsulfanylphenyl)phosphoryl-4-methylsulfanylbenzene (CID 5094055) is 1-bis(4-methylsulfanylphenyl)phosphoryl-4-methylsulfanylbenzene.
What is the SMILES notation for 1-bis(4-methylsulfanylphenyl)phosphoryl-4-methylsulfanylbenzene?
The canonical SMILES for 1-bis(4-methylsulfanylphenyl)phosphoryl-4-methylsulfanylbenzene is CSc1ccc(P(=O)(c2ccc(SC)cc2)c2ccc(SC)cc2)cc1.
What is the InChIKey of 1-bis(4-methylsulfanylphenyl)phosphoryl-4-methylsulfanylbenzene?
The InChIKey is QTHPEWFAAFLBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21OPS3/c1-24-19-10-4-16(5-11-19)23(22,17-6-12-20(25-2)13-7-17)18-8-14-21(26-3)15-9-18/h4-15H,1-3H3.
What are the key properties of 1-bis(4-methylsulfanylphenyl)phosphoryl-4-methylsulfanylbenzene?
1-bis(4-methylsulfanylphenyl)phosphoryl-4-methylsulfanylbenzene has a molecular weight of 416.57 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bis(4-methylsulfanylphenyl)phosphoryl-4-methylsulfanylbenzene is sourced from PubChem (CID 5094055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).