ethyl 3-(1-phenylsulfanylcyclohexyl)-3-trimethylsilyloxypropanoate

C20H32O3SSi — CID 10619804

IUPACethyl 3-(1-phenylsulfanylcyclohexyl)-3-trimethylsilyloxypropanoate
SMILESCCOC(=O)CC(O[Si](C)(C)C)C1(Sc2ccccc2)CCCCC1
InChIInChI=1S/C20H32O3SSi/c1-5-22-19(21)16-18(23-25(2,3)4)20(14-10-7-11-15-20)24-17-12-8-6-9-13-17/h6,8-9,12-13,18H,5,7,10-11,14-16H2,1-4H3
InChIKeyQVDCOKOVRHEJFA-UHFFFAOYSA-N
MW380.63 g/mol
LogP5.65
Rot. Bonds8

About ethyl 3-(1-phenylsulfanylcyclohexyl)-3-trimethylsilyloxypropanoate

ethyl 3-(1-phenylsulfanylcyclohexyl)-3-trimethylsilyloxypropanoate (PubChem CID 10619804) has the molecular formula C20H32O3SSi and a molecular weight of 380.63 g/mol. Its IUPAC name is ethyl 3-(1-phenylsulfanylcyclohexyl)-3-trimethylsilyloxypropanoate.

Molecular Properties

Compound Nameethyl 3-(1-phenylsulfanylcyclohexyl)-3-trimethylsilyloxypropanoate
PubChem CID10619804
Molecular FormulaC20H32O3SSi
Molecular Weight380.63 g/mol
Exact Mass380.18
IUPAC Nameethyl 3-(1-phenylsulfanylcyclohexyl)-3-trimethylsilyloxypropanoate
SMILESCCOC(=O)CC(O[Si](C)(C)C)C1(Sc2ccccc2)CCCCC1
InChIInChI=1S/C20H32O3SSi/c1-5-22-19(21)16-18(23-25(2,3)4)20(14-10-7-11-15-20)24-17-12-8-6-9-13-17/h6,8-9,12-13,18H,5,7,10-11,14-16H2,1-4H3
InChIKeyQVDCOKOVRHEJFA-UHFFFAOYSA-N
XLogP5.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.63
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5S)-3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybutyl]-5-methyl-3-phenylsulfanyloxolan-2-one
CID 134848255
Ethyl 2-oxo-1-(phenylsulfanylmethyl)cyclohexane-1-carboxylate
CID 134858088
(2R,3R)-5-phenyl-2-(phenylsulfanylmethyl)-3-triethylsilyloxypentanal
CID 134940383
Ethyl 3-cyclohexyl-2-fluoro-3-hydroxy-2-phenylsulfanylpropanoate
CID 102444906
3-(1-Phenylsulfanylcyclohexyl)-3-trimethylsilyloxypropanal
CID 10735635
Ethyl 3-hydroxy-3-(1-phenylsulfanylcyclohexyl)propanoate
CID 10828644
Ethyl 2-methyl-3-phenyl-2-phenylsulfanylpropanoate
CID 11001076
Ethyl 1-ethyl-2-oxo-3-(phenylsulfanyl)cyclohexane-1-carboxylate
CID 13162942
(2R)-2-[(1R,2S)-1-methoxy-2-phenylsulfanylpropyl]cyclohexan-1-one
CID 15687833
methyl (Z)-7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxy-phenylsulfanyl-trimethylsilylmethyl)-5-oxocyclopentyl]hept-5-enoate
CID 11093062
4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxytridecyl]-3-phenylsulfanyloxetan-2-one
CID 54004830
[1-(4-Ethenylphenyl)-5-oxohexan-3-yl] 3-(3-methoxypentanoyloxy)-5-phenylsulfanylpentanoate
CID 59107936

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1-phenylsulfanylcyclohexyl)-3-trimethylsilyloxypropanoate?
The IUPAC name of ethyl 3-(1-phenylsulfanylcyclohexyl)-3-trimethylsilyloxypropanoate (CID 10619804) is ethyl 3-(1-phenylsulfanylcyclohexyl)-3-trimethylsilyloxypropanoate.
What is the SMILES notation for ethyl 3-(1-phenylsulfanylcyclohexyl)-3-trimethylsilyloxypropanoate?
The canonical SMILES for ethyl 3-(1-phenylsulfanylcyclohexyl)-3-trimethylsilyloxypropanoate is CCOC(=O)CC(O[Si](C)(C)C)C1(Sc2ccccc2)CCCCC1.
What is the InChIKey of ethyl 3-(1-phenylsulfanylcyclohexyl)-3-trimethylsilyloxypropanoate?
The InChIKey is QVDCOKOVRHEJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O3SSi/c1-5-22-19(21)16-18(23-25(2,3)4)20(14-10-7-11-15-20)24-17-12-8-6-9-13-17/h6,8-9,12-13,18H,5,7,10-11,14-16H2,1-4H3.
What are the key properties of ethyl 3-(1-phenylsulfanylcyclohexyl)-3-trimethylsilyloxypropanoate?
ethyl 3-(1-phenylsulfanylcyclohexyl)-3-trimethylsilyloxypropanoate has a molecular weight of 380.63 g/mol, XLogP of 5.65, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1-phenylsulfanylcyclohexyl)-3-trimethylsilyloxypropanoate is sourced from PubChem (CID 10619804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).