trans-ethyl (1S,2S)-2-[(1R)-1-(4-methylphenyl)sulfinyl-2-trimethylsilylethyl]cyclohexane-1-carboxylate

C21H34O3SSi — CID 101023111

IUPACtrans-ethyl (1S,2S)-2-[(1R)-1-(4-methylphenyl)sulfinyl-2-trimethylsilylethyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)[C@H]1CCCC[C@@H]1[C@H](C[Si](C)(C)C)S(=O)c1ccc(C)cc1
InChIInChI=1S/C21H34O3SSi/c1-6-24-21(22)19-10-8-7-9-18(19)20(15-26(3,4)5)25(23)17-13-11-16(2)12-14-17/h11-14,18-20H,6-10,15H2,1-5H3/t18-,19-,20-,25?/m0/s1
InChIKeyOEAQTJCAIBVWND-NRNPOHGYSA-N
MW394.65 g/mol
LogP5.18
Rot. Bonds7

About trans-ethyl (1S,2S)-2-[(1R)-1-(4-methylphenyl)sulfinyl-2-trimethylsilylethyl]cyclohexane-1-carboxylate

trans-ethyl (1S,2S)-2-[(1R)-1-(4-methylphenyl)sulfinyl-2-trimethylsilylethyl]cyclohexane-1-carboxylate (PubChem CID 101023111) has the molecular formula C21H34O3SSi and a molecular weight of 394.65 g/mol. Its IUPAC name is trans-ethyl (1S,2S)-2-[(1R)-1-(4-methylphenyl)sulfinyl-2-trimethylsilylethyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1S,2S)-2-[(1R)-1-(4-methylphenyl)sulfinyl-2-trimethylsilylethyl]cyclohexane-1-carboxylate
PubChem CID101023111
Molecular FormulaC21H34O3SSi
Molecular Weight394.65 g/mol
Exact Mass394.20
IUPAC Nametrans-ethyl (1S,2S)-2-[(1R)-1-(4-methylphenyl)sulfinyl-2-trimethylsilylethyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)[C@H]1CCCC[C@@H]1[C@H](C[Si](C)(C)C)S(=O)c1ccc(C)cc1
InChIInChI=1S/C21H34O3SSi/c1-6-24-21(22)19-10-8-7-9-18(19)20(15-26(3,4)5)25(23)17-13-11-16(2)12-14-17/h11-14,18-20H,6-10,15H2,1-5H3/t18-,19-,20-,25?/m0/s1
InChIKeyOEAQTJCAIBVWND-NRNPOHGYSA-N
XLogP5.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.65
LogP ≤ 55.18
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

cis-ethyl (1R,2S)-2-[(1R)-1-(4-methylphenyl)sulfinyl-2-trimethylsilylethyl]cyclobutane-1-carboxylate
CID 102463367
ethyl (2S)-2-propan-2-ylcyclohexane-1-carboxylate
CID 58682733
ethyl (2S)-2-propan-2-ylcyclopentane-1-carboxylate
CID 89296898
trans-ethyl (1R,2R)-2-hydroxycyclohexane-1-carboxylate
CID 1268212
methyl (2S,4R)-2-methyl-4-[(R)-(4-methylphenyl)sulfinyl]-5-trimethylsilylpentanoate
CID 10545140
ethyl 2-iodocyclohexane-1-carboxylate
CID 153229288
2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate
CID 138567000
[(2-ethoxycarbonylcyclopropyl)-(4-methylphenyl)methyl] sulfite
CID 91227835
ethyl (2S)-2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfinylcyclohexyl]butanoate
CID 23256300
cis-ethyl (1S,2R)-2-pyrrolidin-1-ylcyclohexane-1-carboxylate
CID 12917208
ethyl 2-(1-hydroxy-3-methylbutyl)cyclopentane-1-carboxylate
CID 91329381
ethyl (2S)-2-phenylcyclohexane-1-carboxylate
CID 101094608

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1S,2S)-2-[(1R)-1-(4-methylphenyl)sulfinyl-2-trimethylsilylethyl]cyclohexane-1-carboxylate?
The IUPAC name of trans-ethyl (1S,2S)-2-[(1R)-1-(4-methylphenyl)sulfinyl-2-trimethylsilylethyl]cyclohexane-1-carboxylate (CID 101023111) is trans-ethyl (1S,2S)-2-[(1R)-1-(4-methylphenyl)sulfinyl-2-trimethylsilylethyl]cyclohexane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1S,2S)-2-[(1R)-1-(4-methylphenyl)sulfinyl-2-trimethylsilylethyl]cyclohexane-1-carboxylate?
The canonical SMILES for trans-ethyl (1S,2S)-2-[(1R)-1-(4-methylphenyl)sulfinyl-2-trimethylsilylethyl]cyclohexane-1-carboxylate is CCOC(=O)[C@H]1CCCC[C@@H]1[C@H](C[Si](C)(C)C)S(=O)c1ccc(C)cc1.
What is the InChIKey of trans-ethyl (1S,2S)-2-[(1R)-1-(4-methylphenyl)sulfinyl-2-trimethylsilylethyl]cyclohexane-1-carboxylate?
The InChIKey is OEAQTJCAIBVWND-NRNPOHGYSA-N. The full InChI is InChI=1S/C21H34O3SSi/c1-6-24-21(22)19-10-8-7-9-18(19)20(15-26(3,4)5)25(23)17-13-11-16(2)12-14-17/h11-14,18-20H,6-10,15H2,1-5H3/t18-,19-,20-,25?/m0/s1.
What are the key properties of trans-ethyl (1S,2S)-2-[(1R)-1-(4-methylphenyl)sulfinyl-2-trimethylsilylethyl]cyclohexane-1-carboxylate?
trans-ethyl (1S,2S)-2-[(1R)-1-(4-methylphenyl)sulfinyl-2-trimethylsilylethyl]cyclohexane-1-carboxylate has a molecular weight of 394.65 g/mol, XLogP of 5.18, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1S,2S)-2-[(1R)-1-(4-methylphenyl)sulfinyl-2-trimethylsilylethyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 101023111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).