(E)-4-[tert-butyl(dimethyl)silyl]-4-hydroxy-6-phenylsulfanylhex-5-en-2-one

C18H28O2SSi — CID 11067688

IUPAC(E)-4-[tert-butyl(dimethyl)silyl]-4-hydroxy-6-phenylsulfanylhex-5-en-2-one
SMILESCC(=O)CC(O)(/C=C/Sc1ccccc1)[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H28O2SSi/c1-15(19)14-18(20,22(5,6)17(2,3)4)12-13-21-16-10-8-7-9-11-16/h7-13,20H,14H2,1-6H3/b13-12+
InChIKeyJPFMFQANWMKWFM-OUKQBFOZSA-N
MW336.57 g/mol
LogP5.05
Rot. Bonds6

About (E)-4-[tert-butyl(dimethyl)silyl]-4-hydroxy-6-phenylsulfanylhex-5-en-2-one

(E)-4-[tert-butyl(dimethyl)silyl]-4-hydroxy-6-phenylsulfanylhex-5-en-2-one (PubChem CID 11067688) has the molecular formula C18H28O2SSi and a molecular weight of 336.57 g/mol. Its IUPAC name is (E)-4-[tert-butyl(dimethyl)silyl]-4-hydroxy-6-phenylsulfanylhex-5-en-2-one.

Molecular Properties

Compound Name(E)-4-[tert-butyl(dimethyl)silyl]-4-hydroxy-6-phenylsulfanylhex-5-en-2-one
PubChem CID11067688
Molecular FormulaC18H28O2SSi
Molecular Weight336.57 g/mol
Exact Mass336.16
IUPAC Name(E)-4-[tert-butyl(dimethyl)silyl]-4-hydroxy-6-phenylsulfanylhex-5-en-2-one
SMILESCC(=O)CC(O)(/C=C/Sc1ccccc1)[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H28O2SSi/c1-15(19)14-18(20,22(5,6)17(2,3)4)12-13-21-16-10-8-7-9-11-16/h7-13,20H,14H2,1-6H3/b13-12+
InChIKeyJPFMFQANWMKWFM-OUKQBFOZSA-N
XLogP5.05
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.57
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-Phenylsulfanyl-5-trimethylsilylpentan-2-one
CID 10468158
(Z)-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanylhex-4-en-2-one
CID 10980619
tert-butyl (E)-3-[tert-butyl(dimethyl)silyl]-3-hydroxy-5-phenylsulfanylpent-4-enoate
CID 15424733
(E)-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanylhex-4-en-2-one
CID 101178874
(E)-2-methyl-4-phenylsulfanyl-3-(trimethylsilylmethyl)but-3-en-2-ol
CID 10062226
5-(4-Trimethylsilylphenyl)sulfanylhexan-3-one
CID 11150208
(Z)-2-methyl-4-phenylsulfanyl-3-(trimethylsilylmethyl)but-3-en-2-ol
CID 11778440
4-Hydroxy-4-methyl-5-phenylsulfanylpentan-2-one
CID 101851684

Frequently Asked Questions

What is the IUPAC name of (E)-4-[tert-butyl(dimethyl)silyl]-4-hydroxy-6-phenylsulfanylhex-5-en-2-one?
The IUPAC name of (E)-4-[tert-butyl(dimethyl)silyl]-4-hydroxy-6-phenylsulfanylhex-5-en-2-one (CID 11067688) is (E)-4-[tert-butyl(dimethyl)silyl]-4-hydroxy-6-phenylsulfanylhex-5-en-2-one.
What is the SMILES notation for (E)-4-[tert-butyl(dimethyl)silyl]-4-hydroxy-6-phenylsulfanylhex-5-en-2-one?
The canonical SMILES for (E)-4-[tert-butyl(dimethyl)silyl]-4-hydroxy-6-phenylsulfanylhex-5-en-2-one is CC(=O)CC(O)(/C=C/Sc1ccccc1)[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E)-4-[tert-butyl(dimethyl)silyl]-4-hydroxy-6-phenylsulfanylhex-5-en-2-one?
The InChIKey is JPFMFQANWMKWFM-OUKQBFOZSA-N. The full InChI is InChI=1S/C18H28O2SSi/c1-15(19)14-18(20,22(5,6)17(2,3)4)12-13-21-16-10-8-7-9-11-16/h7-13,20H,14H2,1-6H3/b13-12+.
What are the key properties of (E)-4-[tert-butyl(dimethyl)silyl]-4-hydroxy-6-phenylsulfanylhex-5-en-2-one?
(E)-4-[tert-butyl(dimethyl)silyl]-4-hydroxy-6-phenylsulfanylhex-5-en-2-one has a molecular weight of 336.57 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[tert-butyl(dimethyl)silyl]-4-hydroxy-6-phenylsulfanylhex-5-en-2-one is sourced from PubChem (CID 11067688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).