dimethylphosphane;4-methyl-1-(4-phenylsulfanylphenyl)pentan-1-ol;4-methyl-1-(4-phenylsulfanylphenyl)pentan-1-one

C38H49O2PS2 — CID 167646237

IUPACdimethylphosphane;4-methyl-1-(4-phenylsulfanylphenyl)pentan-1-ol;4-methyl-1-(4-phenylsulfanylphenyl)pentan-1-one
SMILESCC(C)CCC(=O)c1ccc(Sc2ccccc2)cc1.CC(C)CCC(O)c1ccc(Sc2ccccc2)cc1.CPC
InChIInChI=1S/C18H22OS.C18H20OS.C2H7P/c2*1-14(2)8-13-18(19)15-9-11-17(12-10-15)20-16-6-4-3-5-7-16;1-3-2/h3-7,9-12,14,18-19H,8,13H2,1-2H3;3-7,9-12,14H,8,13H2,1-2H3;3H,1-2H3
InChIKeyPXHFJPPDNCXSFI-UHFFFAOYSA-N
MW632.92 g/mol
LogP11.69
Rot. Bonds12

About dimethylphosphane;4-methyl-1-(4-phenylsulfanylphenyl)pentan-1-ol;4-methyl-1-(4-phenylsulfanylphenyl)pentan-1-one

dimethylphosphane;4-methyl-1-(4-phenylsulfanylphenyl)pentan-1-ol;4-methyl-1-(4-phenylsulfanylphenyl)pentan-1-one (PubChem CID 167646237) has the molecular formula C38H49O2PS2 and a molecular weight of 632.92 g/mol. Its IUPAC name is dimethylphosphane;4-methyl-1-(4-phenylsulfanylphenyl)pentan-1-ol;4-methyl-1-(4-phenylsulfanylphenyl)pentan-1-one.

Molecular Properties

Compound Namedimethylphosphane;4-methyl-1-(4-phenylsulfanylphenyl)pentan-1-ol;4-methyl-1-(4-phenylsulfanylphenyl)pentan-1-one
PubChem CID167646237
Molecular FormulaC38H49O2PS2
Molecular Weight632.92 g/mol
Exact Mass632.29
IUPAC Namedimethylphosphane;4-methyl-1-(4-phenylsulfanylphenyl)pentan-1-ol;4-methyl-1-(4-phenylsulfanylphenyl)pentan-1-one
SMILESCC(C)CCC(=O)c1ccc(Sc2ccccc2)cc1.CC(C)CCC(O)c1ccc(Sc2ccccc2)cc1.CPC
InChIInChI=1S/C18H22OS.C18H20OS.C2H7P/c2*1-14(2)8-13-18(19)15-9-11-17(12-10-15)20-16-6-4-3-5-7-16;1-3-2/h3-7,9-12,14,18-19H,8,13H2,1-2H3;3-7,9-12,14H,8,13H2,1-2H3;3H,1-2H3
InChIKeyPXHFJPPDNCXSFI-UHFFFAOYSA-N
XLogP11.69
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.92
LogP ≤ 511.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-1-(4-propan-2-ylphenyl)pentan-1-one
CID 43625084
4-hydroxy-4-(4-methylphenyl)-1-phenylbutan-1-one
CID 132535803
2-(4-phenylsulfanylphenyl)propanoic acid
CID 67801946
6-methyl-1-phenylheptan-1-one
CID 64505975
1-[4-(1-hydroxybutyl)phenyl]-3-methylbutan-1-one
CID 158955383
18-methyl-1-phenylnonadecan-1-one
CID 141198244
5-methyl-1-phenylhexan-1-ol
CID 10997859
2-methyl-5-oxo-5-phenylpentanoic acid
CID 13462808
4-chloro-1-phenylpentan-1-one
CID 14472970
1,9-bis(4-methylsulfanylphenyl)nonane-1,9-dione;methylsulfanylbenzene
CID 161175426
(4R)-1-phenylpentane-1,4-diol
CID 13204353
1,4-bis(4-propan-2-ylphenyl)butane-1,4-dione
CID 166515280

Frequently Asked Questions

What is the IUPAC name of dimethylphosphane;4-methyl-1-(4-phenylsulfanylphenyl)pentan-1-ol;4-methyl-1-(4-phenylsulfanylphenyl)pentan-1-one?
The IUPAC name of dimethylphosphane;4-methyl-1-(4-phenylsulfanylphenyl)pentan-1-ol;4-methyl-1-(4-phenylsulfanylphenyl)pentan-1-one (CID 167646237) is dimethylphosphane;4-methyl-1-(4-phenylsulfanylphenyl)pentan-1-ol;4-methyl-1-(4-phenylsulfanylphenyl)pentan-1-one.
What is the SMILES notation for dimethylphosphane;4-methyl-1-(4-phenylsulfanylphenyl)pentan-1-ol;4-methyl-1-(4-phenylsulfanylphenyl)pentan-1-one?
The canonical SMILES for dimethylphosphane;4-methyl-1-(4-phenylsulfanylphenyl)pentan-1-ol;4-methyl-1-(4-phenylsulfanylphenyl)pentan-1-one is CC(C)CCC(=O)c1ccc(Sc2ccccc2)cc1.CC(C)CCC(O)c1ccc(Sc2ccccc2)cc1.CPC.
What is the InChIKey of dimethylphosphane;4-methyl-1-(4-phenylsulfanylphenyl)pentan-1-ol;4-methyl-1-(4-phenylsulfanylphenyl)pentan-1-one?
The InChIKey is PXHFJPPDNCXSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22OS.C18H20OS.C2H7P/c2*1-14(2)8-13-18(19)15-9-11-17(12-10-15)20-16-6-4-3-5-7-16;1-3-2/h3-7,9-12,14,18-19H,8,13H2,1-2H3;3-7,9-12,14H,8,13H2,1-2H3;3H,1-2H3.
What are the key properties of dimethylphosphane;4-methyl-1-(4-phenylsulfanylphenyl)pentan-1-ol;4-methyl-1-(4-phenylsulfanylphenyl)pentan-1-one?
dimethylphosphane;4-methyl-1-(4-phenylsulfanylphenyl)pentan-1-ol;4-methyl-1-(4-phenylsulfanylphenyl)pentan-1-one has a molecular weight of 632.92 g/mol, XLogP of 11.69, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethylphosphane;4-methyl-1-(4-phenylsulfanylphenyl)pentan-1-ol;4-methyl-1-(4-phenylsulfanylphenyl)pentan-1-one is sourced from PubChem (CID 167646237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).