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

C19H30O3SSi — CID 102463367

IUPACcis-ethyl (1R,2S)-2-[(1R)-1-(4-methylphenyl)sulfinyl-2-trimethylsilylethyl]cyclobutane-1-carboxylate
SMILESCCOC(=O)[C@@H]1CC[C@@H]1[C@H](C[Si](C)(C)C)S(=O)c1ccc(C)cc1
InChIInChI=1S/C19H30O3SSi/c1-6-22-19(20)17-12-11-16(17)18(13-24(3,4)5)23(21)15-9-7-14(2)8-10-15/h7-10,16-18H,6,11-13H2,1-5H3/t16-,17+,18-,23?/m0/s1
InChIKeyNSHYGZARVCYOOZ-XQQZOSOQSA-N
MW366.60 g/mol
LogP4.40
Rot. Bonds7

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

cis-ethyl (1R,2S)-2-[(1R)-1-(4-methylphenyl)sulfinyl-2-trimethylsilylethyl]cyclobutane-1-carboxylate (PubChem CID 102463367) has the molecular formula C19H30O3SSi and a molecular weight of 366.60 g/mol. Its IUPAC name is cis-ethyl (1R,2S)-2-[(1R)-1-(4-methylphenyl)sulfinyl-2-trimethylsilylethyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Namecis-ethyl (1R,2S)-2-[(1R)-1-(4-methylphenyl)sulfinyl-2-trimethylsilylethyl]cyclobutane-1-carboxylate
PubChem CID102463367
Molecular FormulaC19H30O3SSi
Molecular Weight366.60 g/mol
Exact Mass366.17
IUPAC Namecis-ethyl (1R,2S)-2-[(1R)-1-(4-methylphenyl)sulfinyl-2-trimethylsilylethyl]cyclobutane-1-carboxylate
SMILESCCOC(=O)[C@@H]1CC[C@@H]1[C@H](C[Si](C)(C)C)S(=O)c1ccc(C)cc1
InChIInChI=1S/C19H30O3SSi/c1-6-22-19(20)17-12-11-16(17)18(13-24(3,4)5)23(21)15-9-7-14(2)8-10-15/h7-10,16-18H,6,11-13H2,1-5H3/t16-,17+,18-,23?/m0/s1
InChIKeyNSHYGZARVCYOOZ-XQQZOSOQSA-N
XLogP4.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.60
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze cis-ethyl (1R,2S)-2-[(1R)-1-(4-methylphenyl)sulfinyl-2-trimethylsilylethyl]cyclobutane-1-carboxylate with MolForge

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Related Compounds

trans-ethyl (1S,2S)-2-[(1R)-1-(4-methylphenyl)sulfinyl-2-trimethylsilylethyl]cyclohexane-1-carboxylate
CID 101023111
[(2-ethoxycarbonylcyclopropyl)-(4-methylphenyl)methyl] sulfite
CID 91227835
methyl (2S,4R)-2-methyl-4-[(R)-(4-methylphenyl)sulfinyl]-5-trimethylsilylpentanoate
CID 10545140
ethyl (2S)-2-propan-2-ylcyclopentane-1-carboxylate
CID 89296898
ethyl (2S)-2-propan-2-ylcyclohexane-1-carboxylate
CID 58682733
ethyl 2-methyl-6-(4-methylphenyl)-1,2,3,4-tetrahydropyridine-3-carboxylate
CID 16637678
cis-ethyl (1S,2S)-2-[(4-methylphenoxy)methyl]cyclopropane-1-carboxylate
CID 142479617
ethyl (1R,5S,6R)-1-[(R)-(4-methylphenyl)sulfinyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 46939367
trans-ethyl (1R,2R)-2-carbonochloridoylcyclopropane-1-carboxylate
CID 12547530
ethyl 2-acetylcyclopropane-1-carboxylate
CID 12537328
trans-2-O-ethyl 1-O-phenyl (1R,2R)-cyclopropane-1,2-dicarboxylate
CID 101070997
ethyl 2-benzoylcyclopropane-1-carboxylate
CID 15568394

Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1R,2S)-2-[(1R)-1-(4-methylphenyl)sulfinyl-2-trimethylsilylethyl]cyclobutane-1-carboxylate?
The IUPAC name of cis-ethyl (1R,2S)-2-[(1R)-1-(4-methylphenyl)sulfinyl-2-trimethylsilylethyl]cyclobutane-1-carboxylate (CID 102463367) is cis-ethyl (1R,2S)-2-[(1R)-1-(4-methylphenyl)sulfinyl-2-trimethylsilylethyl]cyclobutane-1-carboxylate.
What is the SMILES notation for cis-ethyl (1R,2S)-2-[(1R)-1-(4-methylphenyl)sulfinyl-2-trimethylsilylethyl]cyclobutane-1-carboxylate?
The canonical SMILES for cis-ethyl (1R,2S)-2-[(1R)-1-(4-methylphenyl)sulfinyl-2-trimethylsilylethyl]cyclobutane-1-carboxylate is CCOC(=O)[C@@H]1CC[C@@H]1[C@H](C[Si](C)(C)C)S(=O)c1ccc(C)cc1.
What is the InChIKey of cis-ethyl (1R,2S)-2-[(1R)-1-(4-methylphenyl)sulfinyl-2-trimethylsilylethyl]cyclobutane-1-carboxylate?
The InChIKey is NSHYGZARVCYOOZ-XQQZOSOQSA-N. The full InChI is InChI=1S/C19H30O3SSi/c1-6-22-19(20)17-12-11-16(17)18(13-24(3,4)5)23(21)15-9-7-14(2)8-10-15/h7-10,16-18H,6,11-13H2,1-5H3/t16-,17+,18-,23?/m0/s1.
What are the key properties of cis-ethyl (1R,2S)-2-[(1R)-1-(4-methylphenyl)sulfinyl-2-trimethylsilylethyl]cyclobutane-1-carboxylate?
cis-ethyl (1R,2S)-2-[(1R)-1-(4-methylphenyl)sulfinyl-2-trimethylsilylethyl]cyclobutane-1-carboxylate has a molecular weight of 366.60 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (1R,2S)-2-[(1R)-1-(4-methylphenyl)sulfinyl-2-trimethylsilylethyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 102463367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).