(Z)-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanylhex-4-en-2-one

C18H28O2SSi — CID 10980619

IUPAC(Z)-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanylhex-4-en-2-one
SMILESCC(=O)C/C(=C/CSc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H28O2SSi/c1-15(19)14-16(20-22(5,6)18(2,3)4)12-13-21-17-10-8-7-9-11-17/h7-12H,13-14H2,1-6H3/b16-12-
InChIKeyCLSXGUDWHBNJEN-VBKFSLOCSA-N
MW336.57 g/mol
LogP5.66
Rot. Bonds7

About (Z)-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanylhex-4-en-2-one

(Z)-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanylhex-4-en-2-one (PubChem CID 10980619) has the molecular formula C18H28O2SSi and a molecular weight of 336.57 g/mol. Its IUPAC name is (Z)-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanylhex-4-en-2-one.

Molecular Properties

Compound Name(Z)-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanylhex-4-en-2-one
PubChem CID10980619
Molecular FormulaC18H28O2SSi
Molecular Weight336.57 g/mol
Exact Mass336.16
IUPAC Name(Z)-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanylhex-4-en-2-one
SMILESCC(=O)C/C(=C/CSc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H28O2SSi/c1-15(19)14-16(20-22(5,6)18(2,3)4)12-13-21-17-10-8-7-9-11-17/h7-12H,13-14H2,1-6H3/b16-12-
InChIKeyCLSXGUDWHBNJEN-VBKFSLOCSA-N
XLogP5.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.57
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(r)-3-(t-Butyldimethylsilanyloxy)butyl phenylsulfide
CID 101617074
trans-(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)sulfanylcyclopentan-1-one
CID 10308806
3-(t-Butyl-dimethylsiloxy)butyl phenyl sulfide
CID 14807388
trimethyl-[(Z)-4-phenylsulfanylbut-2-en-2-yl]oxysilane
CID 134879233
1-[Tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanylpropan-2-one
CID 138975549
2-[Tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanylpropanal
CID 138975731
5-Phenylsulfanyl-5-trimethylsilylpentan-2-one
CID 10468158
4-(Benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]butan-2-one
CID 10592268
(E)-4-[tert-butyl(dimethyl)silyl]-4-hydroxy-6-phenylsulfanylhex-5-en-2-one
CID 11067688
3-(Phenylsulfanyl)-4-(trimethylsilyl)butan-2-one
CID 71391859
(E)-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanylhex-4-en-2-one
CID 101178874
Trimethyl{[5-(phenylsulfanyl)cyclopent-1-en-1-yl]oxy}silane
CID 12851426

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanylhex-4-en-2-one?
The IUPAC name of (Z)-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanylhex-4-en-2-one (CID 10980619) is (Z)-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanylhex-4-en-2-one.
What is the SMILES notation for (Z)-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanylhex-4-en-2-one?
The canonical SMILES for (Z)-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanylhex-4-en-2-one is CC(=O)C/C(=C/CSc1ccccc1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (Z)-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanylhex-4-en-2-one?
The InChIKey is CLSXGUDWHBNJEN-VBKFSLOCSA-N. The full InChI is InChI=1S/C18H28O2SSi/c1-15(19)14-16(20-22(5,6)18(2,3)4)12-13-21-17-10-8-7-9-11-17/h7-12H,13-14H2,1-6H3/b16-12-.
What are the key properties of (Z)-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanylhex-4-en-2-one?
(Z)-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanylhex-4-en-2-one has a molecular weight of 336.57 g/mol, XLogP of 5.66, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanylhex-4-en-2-one is sourced from PubChem (CID 10980619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).