1-[(4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-oxothian-2-yl]-2-methylpropan-1-one

C25H34O3SSi — CID 134925558

IUPAC1-[(4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-oxothian-2-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)C1C[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CCS1=O
InChIInChI=1S/C25H34O3SSi/c1-19(2)24(26)23-18-20(16-17-29(23)27)28-30(25(3,4)5,21-12-8-6-9-13-21)22-14-10-7-11-15-22/h6-15,19-20,23H,16-18H2,1-5H3/t20-,23?,29?/m0/s1
InChIKeyPDEAGMQLNFGVMR-NNIWKDTMSA-N
MW442.70 g/mol
LogP4.07
Rot. Bonds6

About 1-[(4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-oxothian-2-yl]-2-methylpropan-1-one

1-[(4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-oxothian-2-yl]-2-methylpropan-1-one (PubChem CID 134925558) has the molecular formula C25H34O3SSi and a molecular weight of 442.70 g/mol. Its IUPAC name is 1-[(4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-oxothian-2-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-oxothian-2-yl]-2-methylpropan-1-one
PubChem CID134925558
Molecular FormulaC25H34O3SSi
Molecular Weight442.70 g/mol
Exact Mass442.20
IUPAC Name1-[(4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-oxothian-2-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)C1C[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CCS1=O
InChIInChI=1S/C25H34O3SSi/c1-19(2)24(26)23-18-20(16-17-29(23)27)28-30(25(3,4)5,21-12-8-6-9-13-21)22-14-10-7-11-15-22/h6-15,19-20,23H,16-18H2,1-5H3/t20-,23?,29?/m0/s1
InChIKeyPDEAGMQLNFGVMR-NNIWKDTMSA-N
XLogP4.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.70
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-oxothian-2-yl]-2-methylpropan-1-one with MolForge

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Related Compounds

S-ethyl (3R,5R,7R,9S,11S,13S,15S)-16-[tert-butyl(diphenyl)silyl]oxy-3,5,7,9,11,13,15-heptamethylhexadecanethioate
CID 16757215
1-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-oxothian-2-yl]-2,2-dimethylpropan-1-one
CID 11015931
S-ethyl (3S,5R)-6-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethylhexanethioate
CID 16039260
S-ethyl (3S,5R,7R)-8-[tert-butyl(diphenyl)silyl]oxy-3,5,7-trimethyloctanethioate
CID 16039262
S-ethyl (3S,5S,7R,9R)-10-[tert-butyl(diphenyl)silyl]oxy-3,5,7,9-tetramethyldecanethioate
CID 16039264
S-ethyl (3S,5S,7S)-7-[tert-butyl(diphenyl)silyl]oxy-5-methoxy-3-methyldecanethioate
CID 24828357
S-ethyl (3R,5S)-6-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethylhexanethioate
CID 46176714
S-ethyl (3S,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-[dimethyl(phenyl)silyl]-3-methyldecanethioate
CID 46944407
S-ethyl (3R,5S,7S)-8-[tert-butyl(diphenyl)silyl]oxy-3,5,7-trimethyloctanethioate
CID 49871707
S-ethyl (3S,5S)-6-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethylhexanethioate
CID 175678471

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-oxothian-2-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-oxothian-2-yl]-2-methylpropan-1-one (CID 134925558) is 1-[(4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-oxothian-2-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-oxothian-2-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-oxothian-2-yl]-2-methylpropan-1-one is CC(C)C(=O)C1C[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CCS1=O.
What is the InChIKey of 1-[(4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-oxothian-2-yl]-2-methylpropan-1-one?
The InChIKey is PDEAGMQLNFGVMR-NNIWKDTMSA-N. The full InChI is InChI=1S/C25H34O3SSi/c1-19(2)24(26)23-18-20(16-17-29(23)27)28-30(25(3,4)5,21-12-8-6-9-13-21)22-14-10-7-11-15-22/h6-15,19-20,23H,16-18H2,1-5H3/t20-,23?,29?/m0/s1.
What are the key properties of 1-[(4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-oxothian-2-yl]-2-methylpropan-1-one?
1-[(4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-oxothian-2-yl]-2-methylpropan-1-one has a molecular weight of 442.70 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-oxothian-2-yl]-2-methylpropan-1-one is sourced from PubChem (CID 134925558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).