[2,6-dimethyl-4-(sulfanylmethyl)phenyl]-diphenylphosphorylmethanone

C22H21O2PS — CID 88978120

IUPAC[2,6-dimethyl-4-(sulfanylmethyl)phenyl]-diphenylphosphorylmethanone
SMILESCc1cc(CS)cc(C)c1C(=O)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H21O2PS/c1-16-13-18(15-26)14-17(2)21(16)22(23)25(24,19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-14,26H,15H2,1-2H3
InChIKeyIORHAQLMVIXSMP-UHFFFAOYSA-N
MW380.45 g/mol
LogP4.89
Rot. Bonds5

About [2,6-dimethyl-4-(sulfanylmethyl)phenyl]-diphenylphosphorylmethanone

[2,6-dimethyl-4-(sulfanylmethyl)phenyl]-diphenylphosphorylmethanone (PubChem CID 88978120) has the molecular formula C22H21O2PS and a molecular weight of 380.45 g/mol. Its IUPAC name is [2,6-dimethyl-4-(sulfanylmethyl)phenyl]-diphenylphosphorylmethanone.

Molecular Properties

Compound Name[2,6-dimethyl-4-(sulfanylmethyl)phenyl]-diphenylphosphorylmethanone
PubChem CID88978120
Molecular FormulaC22H21O2PS
Molecular Weight380.45 g/mol
Exact Mass380.10
IUPAC Name[2,6-dimethyl-4-(sulfanylmethyl)phenyl]-diphenylphosphorylmethanone
SMILESCc1cc(CS)cc(C)c1C(=O)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H21O2PS/c1-16-13-18(15-26)14-17(2)21(16)22(23)25(24,19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-14,26H,15H2,1-2H3
InChIKeyIORHAQLMVIXSMP-UHFFFAOYSA-N
XLogP4.89
TPSA34.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

diphenylphosphoryl-[4-[[(4-diphenylphosphorylcarbonyl-3,5-dimethylphenyl)methyldisulfanyl]methyl]-2,6-dimethylphenyl]methanone
CID 146633194
diphenylphosphoryl-(2,4,6-trimethylphenyl)methanone;oxophosphane
CID 118610994
CID 157152357
CID 157152357
[(4-fluorophenyl)-phenylphosphoryl]-(2,4,6-trimethylphenyl)methanone
CID 155797932
bis(4-phenylphenyl)phosphoryl-(2,4,6-trimethylphenyl)methanone
CID 162462409
1-[bis(aziridin-1-yl)phosphoryl]aziridine;diphenylphosphoryl-(2,4,6-trimethylphenyl)methanone
CID 22373905
(2,4-dimethylfuran-3-yl)-diphenylphosphorylmethanone
CID 22639267
[4-[[4-(ethanethioylsulfanylmethyl)-2,6-dimethylbenzoyl]-phenylphosphoryl]carbonyl-3,5-dimethylphenyl]methyl ethanedithioate
CID 158535793
(3,5-diethyl-2,4,6-trimethylphenyl)-diphenylphosphorylmethanone
CID 142409152
[(2,6-dimethylbenzoyl)-phenylphosphoryl]-(2,6-dimethylphenyl)methanone
CID 18400333
1-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenyl)hexadecan-1-one
CID 163214038
[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]-[2-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]carbonylphenyl]methanone
CID 21343895

Frequently Asked Questions

What is the IUPAC name of [2,6-dimethyl-4-(sulfanylmethyl)phenyl]-diphenylphosphorylmethanone?
The IUPAC name of [2,6-dimethyl-4-(sulfanylmethyl)phenyl]-diphenylphosphorylmethanone (CID 88978120) is [2,6-dimethyl-4-(sulfanylmethyl)phenyl]-diphenylphosphorylmethanone.
What is the SMILES notation for [2,6-dimethyl-4-(sulfanylmethyl)phenyl]-diphenylphosphorylmethanone?
The canonical SMILES for [2,6-dimethyl-4-(sulfanylmethyl)phenyl]-diphenylphosphorylmethanone is Cc1cc(CS)cc(C)c1C(=O)P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of [2,6-dimethyl-4-(sulfanylmethyl)phenyl]-diphenylphosphorylmethanone?
The InChIKey is IORHAQLMVIXSMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21O2PS/c1-16-13-18(15-26)14-17(2)21(16)22(23)25(24,19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-14,26H,15H2,1-2H3.
What are the key properties of [2,6-dimethyl-4-(sulfanylmethyl)phenyl]-diphenylphosphorylmethanone?
[2,6-dimethyl-4-(sulfanylmethyl)phenyl]-diphenylphosphorylmethanone has a molecular weight of 380.45 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dimethyl-4-(sulfanylmethyl)phenyl]-diphenylphosphorylmethanone is sourced from PubChem (CID 88978120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).