4-diphenylphosphinoselenoylsulfanylbutan-2-one

C16H17OPSSe — CID 11748924

IUPAC4-diphenylphosphinoselenoylsulfanylbutan-2-one
SMILESCC(=O)CCSP(=[Se])(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H17OPSSe/c1-14(17)12-13-19-18(20,15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11H,12-13H2,1H3
InChIKeyCDBBQCMWCRGQJV-UHFFFAOYSA-N
MW367.31 g/mol
LogP3.37
Rot. Bonds6

About 4-diphenylphosphinoselenoylsulfanylbutan-2-one

4-diphenylphosphinoselenoylsulfanylbutan-2-one (PubChem CID 11748924) has the molecular formula C16H17OPSSe and a molecular weight of 367.31 g/mol. Its IUPAC name is 4-diphenylphosphinoselenoylsulfanylbutan-2-one.

Molecular Properties

Compound Name4-diphenylphosphinoselenoylsulfanylbutan-2-one
PubChem CID11748924
Molecular FormulaC16H17OPSSe
Molecular Weight367.31 g/mol
Exact Mass367.99
IUPAC Name4-diphenylphosphinoselenoylsulfanylbutan-2-one
SMILESCC(=O)CCSP(=[Se])(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H17OPSSe/c1-14(17)12-13-19-18(20,15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11H,12-13H2,1H3
InChIKeyCDBBQCMWCRGQJV-UHFFFAOYSA-N
XLogP3.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.31
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-methyl-2-(3-oxobutylsulfanyl)acetamide
CID 83970924
4-benzylsulfanylcarbothioylsulfanylbutan-2-one
CID 102293756
phenol;4-phenylbutan-2-one
CID 160537429
ethyl-ethylsulfanyl-phenyl-selanylidene-λ5-phosphane
CID 23415888
4-diphenylphosphorylpentan-2-one
CID 13202508
5-phenylpentan-2-one
CID 16701
pentan-2-one;toluene
CID 70447052
4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]butan-2-one;hydrochloride
CID 43833962
4-diphenylphosphinothioylpentan-2-one
CID 134862641
CID 174463156
CID 174463156
pentan-2-one;1-phenylethanone
CID 142883835
4-[3-(3-oxobutyl)azulen-1-yl]butan-2-one
CID 23624505

Frequently Asked Questions

What is the IUPAC name of 4-diphenylphosphinoselenoylsulfanylbutan-2-one?
The IUPAC name of 4-diphenylphosphinoselenoylsulfanylbutan-2-one (CID 11748924) is 4-diphenylphosphinoselenoylsulfanylbutan-2-one.
What is the SMILES notation for 4-diphenylphosphinoselenoylsulfanylbutan-2-one?
The canonical SMILES for 4-diphenylphosphinoselenoylsulfanylbutan-2-one is CC(=O)CCSP(=[Se])(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-diphenylphosphinoselenoylsulfanylbutan-2-one?
The InChIKey is CDBBQCMWCRGQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17OPSSe/c1-14(17)12-13-19-18(20,15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11H,12-13H2,1H3.
What are the key properties of 4-diphenylphosphinoselenoylsulfanylbutan-2-one?
4-diphenylphosphinoselenoylsulfanylbutan-2-one has a molecular weight of 367.31 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-diphenylphosphinoselenoylsulfanylbutan-2-one is sourced from PubChem (CID 11748924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).