1-[tert-butyl(dimethyl)silyl]oxy-5-phenylsulfanyloct-7-en-4-one

C20H32O2SSi — CID 102141049

IUPAC1-[tert-butyl(dimethyl)silyl]oxy-5-phenylsulfanyloct-7-en-4-one
SMILESC=CCC(Sc1ccccc1)C(=O)CCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H32O2SSi/c1-7-12-19(23-17-13-9-8-10-14-17)18(21)15-11-16-22-24(5,6)20(2,3)4/h7-10,13-14,19H,1,11-12,15-16H2,2-6H3
InChIKeyANHWZIQTMOSCNB-UHFFFAOYSA-N
MW364.63 g/mol
LogP6.09
Rot. Bonds10

About 1-[tert-butyl(dimethyl)silyl]oxy-5-phenylsulfanyloct-7-en-4-one

1-[tert-butyl(dimethyl)silyl]oxy-5-phenylsulfanyloct-7-en-4-one (PubChem CID 102141049) has the molecular formula C20H32O2SSi and a molecular weight of 364.63 g/mol. Its IUPAC name is 1-[tert-butyl(dimethyl)silyl]oxy-5-phenylsulfanyloct-7-en-4-one.

Molecular Properties

Compound Name1-[tert-butyl(dimethyl)silyl]oxy-5-phenylsulfanyloct-7-en-4-one
PubChem CID102141049
Molecular FormulaC20H32O2SSi
Molecular Weight364.63 g/mol
Exact Mass364.19
IUPAC Name1-[tert-butyl(dimethyl)silyl]oxy-5-phenylsulfanyloct-7-en-4-one
SMILESC=CCC(Sc1ccccc1)C(=O)CCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H32O2SSi/c1-7-12-19(23-17-13-9-8-10-14-17)18(21)15-11-16-22-24(5,6)20(2,3)4/h7-10,13-14,19H,1,11-12,15-16H2,2-6H3
InChIKeyANHWZIQTMOSCNB-UHFFFAOYSA-N
XLogP6.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.63
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

trans-(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)sulfanylcyclopentan-1-one
CID 10308806
1-[Tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanylpropan-2-one
CID 138975549
5-Phenylsulfanyl-5-trimethylsilylpentan-2-one
CID 10468158
(Z)-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanylhex-4-en-2-one
CID 10980619
(E)-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanylhex-4-en-2-one
CID 101178874
tert-butyl-dimethyl-[(5Z)-5-phenylsulfanylnona-5,8-dienoxy]silane
CID 102157404
(4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanylcyclohex-2-en-1-one
CID 102181040
6-[tert-butyl(dimethyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]hexan-2-one
CID 11068615
S-phenyl 3-[tert-butyl(dimethyl)silyl]oxybutanethioate
CID 13712782
Tributoxy(2-phenylsulfanylethyl)silane
CID 20570249
(E)-9-(benzenesulfonyl)-11-[tert-butyl(dimethyl)silyl]oxyundec-3-ene-2,8-dione
CID 46894314
(5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-phenylsulfanylhexadecan-3-ol
CID 57275408

Frequently Asked Questions

What is the IUPAC name of 1-[tert-butyl(dimethyl)silyl]oxy-5-phenylsulfanyloct-7-en-4-one?
The IUPAC name of 1-[tert-butyl(dimethyl)silyl]oxy-5-phenylsulfanyloct-7-en-4-one (CID 102141049) is 1-[tert-butyl(dimethyl)silyl]oxy-5-phenylsulfanyloct-7-en-4-one.
What is the SMILES notation for 1-[tert-butyl(dimethyl)silyl]oxy-5-phenylsulfanyloct-7-en-4-one?
The canonical SMILES for 1-[tert-butyl(dimethyl)silyl]oxy-5-phenylsulfanyloct-7-en-4-one is C=CCC(Sc1ccccc1)C(=O)CCCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of 1-[tert-butyl(dimethyl)silyl]oxy-5-phenylsulfanyloct-7-en-4-one?
The InChIKey is ANHWZIQTMOSCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O2SSi/c1-7-12-19(23-17-13-9-8-10-14-17)18(21)15-11-16-22-24(5,6)20(2,3)4/h7-10,13-14,19H,1,11-12,15-16H2,2-6H3.
What are the key properties of 1-[tert-butyl(dimethyl)silyl]oxy-5-phenylsulfanyloct-7-en-4-one?
1-[tert-butyl(dimethyl)silyl]oxy-5-phenylsulfanyloct-7-en-4-one has a molecular weight of 364.63 g/mol, XLogP of 6.09, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[tert-butyl(dimethyl)silyl]oxy-5-phenylsulfanyloct-7-en-4-one is sourced from PubChem (CID 102141049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).