4-phenylsulfanylbutan-2-one;trimethyl(4-phenylsulfanylbut-1-en-2-yloxy)silane

C23H32O2S2Si — CID 160976355

IUPAC4-phenylsulfanylbutan-2-one;trimethyl(4-phenylsulfanylbut-1-en-2-yloxy)silane
SMILESC=C(CCSc1ccccc1)O[Si](C)(C)C.CC(=O)CCSc1ccccc1
InChIInChI=1S/C13H20OSSi.C10H12OS/c1-12(14-16(2,3)4)10-11-15-13-8-6-5-7-9-13;1-9(11)7-8-12-10-5-3-2-4-6-10/h5-9H,1,10-11H2,2-4H3;2-6H,7-8H2,1H3
InChIKeySYXPBYSSFHSBQY-UHFFFAOYSA-N
MW432.73 g/mol
LogP7.29
Rot. Bonds10

About 4-phenylsulfanylbutan-2-one;trimethyl(4-phenylsulfanylbut-1-en-2-yloxy)silane

4-phenylsulfanylbutan-2-one;trimethyl(4-phenylsulfanylbut-1-en-2-yloxy)silane (PubChem CID 160976355) has the molecular formula C23H32O2S2Si and a molecular weight of 432.73 g/mol. Its IUPAC name is 4-phenylsulfanylbutan-2-one;trimethyl(4-phenylsulfanylbut-1-en-2-yloxy)silane.

Molecular Properties

Compound Name4-phenylsulfanylbutan-2-one;trimethyl(4-phenylsulfanylbut-1-en-2-yloxy)silane
PubChem CID160976355
Molecular FormulaC23H32O2S2Si
Molecular Weight432.73 g/mol
Exact Mass432.16
IUPAC Name4-phenylsulfanylbutan-2-one;trimethyl(4-phenylsulfanylbut-1-en-2-yloxy)silane
SMILESC=C(CCSc1ccccc1)O[Si](C)(C)C.CC(=O)CCSc1ccccc1
InChIInChI=1S/C13H20OSSi.C10H12OS/c1-12(14-16(2,3)4)10-11-15-13-8-6-5-7-9-13;1-9(11)7-8-12-10-5-3-2-4-6-10/h5-9H,1,10-11H2,2-4H3;2-6H,7-8H2,1H3
InChIKeySYXPBYSSFHSBQY-UHFFFAOYSA-N
XLogP7.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.73
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

1,3-Bis(phenylsulfanyl)propan-2-one
CID 2320201
2-Propanone, 1,1-bis(phenylthio)-
CID 538952
3,3-Dimethyl-1,1-bis(phenylsulfanyl)butan-2-one
CID 12469946
3,3-Bis(phenylsulfanyl)pentane-2,4-dione
CID 13868483
1,5-Bis(phenylsulfanyl)pentan-3-one
CID 14244732
Trimethylsilyl (phenylsulfanyl)acetate
CID 14352473
d,l-2,4-Bis(phenylthio)-3-pentanone
CID 10086298
[(Z)-1,3-bis(phenylsulfanyl)prop-1-enyl]-trimethylsilane
CID 11002051
[(1Z)-1,3-bis(phenylsulfanyl)hexa-1,5-dienyl]-trimethylsilane
CID 11100738
[(E)-2,4-bis(phenylsulfanyl)but-3-enyl]-trimethylsilane
CID 11405220
1,1-Bis(phenylsulfanyl)-2-butanone
CID 12617823
4-Di(phenylmercapto) butan-2-one
CID 13551820

Frequently Asked Questions

What is the IUPAC name of 4-phenylsulfanylbutan-2-one;trimethyl(4-phenylsulfanylbut-1-en-2-yloxy)silane?
The IUPAC name of 4-phenylsulfanylbutan-2-one;trimethyl(4-phenylsulfanylbut-1-en-2-yloxy)silane (CID 160976355) is 4-phenylsulfanylbutan-2-one;trimethyl(4-phenylsulfanylbut-1-en-2-yloxy)silane.
What is the SMILES notation for 4-phenylsulfanylbutan-2-one;trimethyl(4-phenylsulfanylbut-1-en-2-yloxy)silane?
The canonical SMILES for 4-phenylsulfanylbutan-2-one;trimethyl(4-phenylsulfanylbut-1-en-2-yloxy)silane is C=C(CCSc1ccccc1)O[Si](C)(C)C.CC(=O)CCSc1ccccc1.
What is the InChIKey of 4-phenylsulfanylbutan-2-one;trimethyl(4-phenylsulfanylbut-1-en-2-yloxy)silane?
The InChIKey is SYXPBYSSFHSBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20OSSi.C10H12OS/c1-12(14-16(2,3)4)10-11-15-13-8-6-5-7-9-13;1-9(11)7-8-12-10-5-3-2-4-6-10/h5-9H,1,10-11H2,2-4H3;2-6H,7-8H2,1H3.
What are the key properties of 4-phenylsulfanylbutan-2-one;trimethyl(4-phenylsulfanylbut-1-en-2-yloxy)silane?
4-phenylsulfanylbutan-2-one;trimethyl(4-phenylsulfanylbut-1-en-2-yloxy)silane has a molecular weight of 432.73 g/mol, XLogP of 7.29, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylsulfanylbutan-2-one;trimethyl(4-phenylsulfanylbut-1-en-2-yloxy)silane is sourced from PubChem (CID 160976355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).