[4-[tert-butyl(dimethyl)silyl]oxy-3,6-dihydro-2H-thiopyran-2-yl]-phenylmethanone

C18H26O2SSi — CID 12896584

IUPAC[4-[tert-butyl(dimethyl)silyl]oxy-3,6-dihydro-2H-thiopyran-2-yl]-phenylmethanone
SMILESCC(C)(C)[Si](C)(C)OC1=CCSC(C(=O)c2ccccc2)C1
InChIInChI=1S/C18H26O2SSi/c1-18(2,3)22(4,5)20-15-11-12-21-16(13-15)17(19)14-9-7-6-8-10-14/h6-11,16H,12-13H2,1-5H3
InChIKeyJICMDIMBQPWJJV-UHFFFAOYSA-N
MW334.56 g/mol
LogP5.28
Rot. Bonds4

About [4-[tert-butyl(dimethyl)silyl]oxy-3,6-dihydro-2H-thiopyran-2-yl]-phenylmethanone

[4-[tert-butyl(dimethyl)silyl]oxy-3,6-dihydro-2H-thiopyran-2-yl]-phenylmethanone (PubChem CID 12896584) has the molecular formula C18H26O2SSi and a molecular weight of 334.56 g/mol. Its IUPAC name is [4-[tert-butyl(dimethyl)silyl]oxy-3,6-dihydro-2H-thiopyran-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[tert-butyl(dimethyl)silyl]oxy-3,6-dihydro-2H-thiopyran-2-yl]-phenylmethanone
PubChem CID12896584
Molecular FormulaC18H26O2SSi
Molecular Weight334.56 g/mol
Exact Mass334.14
IUPAC Name[4-[tert-butyl(dimethyl)silyl]oxy-3,6-dihydro-2H-thiopyran-2-yl]-phenylmethanone
SMILESCC(C)(C)[Si](C)(C)OC1=CCSC(C(=O)c2ccccc2)C1
InChIInChI=1S/C18H26O2SSi/c1-18(2,3)22(4,5)20-15-11-12-21-16(13-15)17(19)14-9-7-6-8-10-14/h6-11,16H,12-13H2,1-5H3
InChIKeyJICMDIMBQPWJJV-UHFFFAOYSA-N
XLogP5.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.56
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1-Oxo-1-phenylbutan-2-yl)sulfanyl-1-phenylbutan-1-one
CID 13275531
(E)-3-benzylsulfanyl-1-(4-fluorophenyl)-3-trimethylsilylprop-2-en-1-one
CID 172381187
2-[2-[2-[Tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dithian-2-yl]-1-phenylethanone
CID 11079819
[5-[tert-butyl(dimethyl)silyl]oxy-3,6-dihydro-2H-thiopyran-2-yl]-phenylmethanone
CID 12896576
2-[Tert-butyl(dimethyl)silyl]oxy-1-phenyl-2-phenylsulfanylethanone
CID 13352517
2-(1-Oxo-1-phenylpropan-2-yl)sulfanyl-1-phenylpropan-1-one
CID 13429952
1-Phenyl-2-(trimethylsilylmethylsulfanyl)ethanone
CID 13615949
5-Phenacylsulfanylnonan-3-one
CID 86095161
1-Phenyl-2-tri(propan-2-yl)silylsulfanylethanone
CID 102225694
2-[Chloro-(2-cyclopentylideneethyl)-methyl-lambda4-sulfanyl]-1-phenyl-2-trimethylsilylethanone
CID 134871743
2-[Chloro(dimethyl)-lambda4-sulfanyl]-1-phenyl-2-trimethylsilylethanone
CID 134893448
(2E)-2-[2-cyclopentylideneethyl(methyl)-lambda4-sulfanylidene]-1-phenyl-2-trimethylsilylethanone
CID 134917759

Frequently Asked Questions

What is the IUPAC name of [4-[tert-butyl(dimethyl)silyl]oxy-3,6-dihydro-2H-thiopyran-2-yl]-phenylmethanone?
The IUPAC name of [4-[tert-butyl(dimethyl)silyl]oxy-3,6-dihydro-2H-thiopyran-2-yl]-phenylmethanone (CID 12896584) is [4-[tert-butyl(dimethyl)silyl]oxy-3,6-dihydro-2H-thiopyran-2-yl]-phenylmethanone.
What is the SMILES notation for [4-[tert-butyl(dimethyl)silyl]oxy-3,6-dihydro-2H-thiopyran-2-yl]-phenylmethanone?
The canonical SMILES for [4-[tert-butyl(dimethyl)silyl]oxy-3,6-dihydro-2H-thiopyran-2-yl]-phenylmethanone is CC(C)(C)[Si](C)(C)OC1=CCSC(C(=O)c2ccccc2)C1.
What is the InChIKey of [4-[tert-butyl(dimethyl)silyl]oxy-3,6-dihydro-2H-thiopyran-2-yl]-phenylmethanone?
The InChIKey is JICMDIMBQPWJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O2SSi/c1-18(2,3)22(4,5)20-15-11-12-21-16(13-15)17(19)14-9-7-6-8-10-14/h6-11,16H,12-13H2,1-5H3.
What are the key properties of [4-[tert-butyl(dimethyl)silyl]oxy-3,6-dihydro-2H-thiopyran-2-yl]-phenylmethanone?
[4-[tert-butyl(dimethyl)silyl]oxy-3,6-dihydro-2H-thiopyran-2-yl]-phenylmethanone has a molecular weight of 334.56 g/mol, XLogP of 5.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[tert-butyl(dimethyl)silyl]oxy-3,6-dihydro-2H-thiopyran-2-yl]-phenylmethanone is sourced from PubChem (CID 12896584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).