ethyl (1R,5S)-1,2,2,4-tetramethyl-5-methylsulfanylcyclopent-3-ene-1-carboxylate

C13H22O2S — CID 10800231

IUPACethyl (1R,5S)-1,2,2,4-tetramethyl-5-methylsulfanylcyclopent-3-ene-1-carboxylate
SMILESCCOC(=O)[C@]1(C)[C@@H](SC)C(C)=CC1(C)C
InChIInChI=1S/C13H22O2S/c1-7-15-11(14)13(5)10(16-6)9(2)8-12(13,3)4/h8,10H,7H2,1-6H3/t10-,13-/m0/s1
InChIKeyLUBXYMGYONVJQK-GWCFXTLKSA-N
MW242.38 g/mol
LogP3.27
Rot. Bonds3

About ethyl (1R,5S)-1,2,2,4-tetramethyl-5-methylsulfanylcyclopent-3-ene-1-carboxylate

ethyl (1R,5S)-1,2,2,4-tetramethyl-5-methylsulfanylcyclopent-3-ene-1-carboxylate (PubChem CID 10800231) has the molecular formula C13H22O2S and a molecular weight of 242.38 g/mol. Its IUPAC name is ethyl (1R,5S)-1,2,2,4-tetramethyl-5-methylsulfanylcyclopent-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,5S)-1,2,2,4-tetramethyl-5-methylsulfanylcyclopent-3-ene-1-carboxylate
PubChem CID10800231
Molecular FormulaC13H22O2S
Molecular Weight242.38 g/mol
Exact Mass242.13
IUPAC Nameethyl (1R,5S)-1,2,2,4-tetramethyl-5-methylsulfanylcyclopent-3-ene-1-carboxylate
SMILESCCOC(=O)[C@]1(C)[C@@H](SC)C(C)=CC1(C)C
InChIInChI=1S/C13H22O2S/c1-7-15-11(14)13(5)10(16-6)9(2)8-12(13,3)4/h8,10H,7H2,1-6H3/t10-,13-/m0/s1
InChIKeyLUBXYMGYONVJQK-GWCFXTLKSA-N
XLogP3.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.38
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (1R,2S)-1,3-dimethyl-2-methylsulfanylcyclopent-3-ene-1-carboxylate
CID 10846319
ethyl 1-methyl-2-trimethylsilylcycloprop-2-ene-1-carboxylate
CID 102500497
ethyl (1S)-4-hydroxy-1,2-dimethylcyclohex-2-ene-1-carboxylate
CID 131065382
ethyl (2S,3R)-2,3-dimethyloxirane-2-carboxylate
CID 45090035
ethyl 1,4-dimethyl-2,3-dioxocyclopentane-1-carboxylate
CID 54363469
ethyl 4-hydroxy-2-methyl-5-oxofuran-2-carboxylate
CID 13278104
ethyl 5-methyl-3,4-dihydro-2H-pyridine-5-carboxylate
CID 24973557
ethyl 2,3,5-trimethyl-1H-pyrazole-3-carboxylate
CID 139900973
ethyl 1,3-dimethylcyclopent-3-ene-1-carboxylate
CID 158121003
ethyl 3-fluoro-1-methylcyclobutane-1-carboxylate
CID 89136662
ethyl (1S,6S)-7-methylbicyclo[4.1.0]heptane-7-carboxylate
CID 6932755
ethyl (2-methylcycloprop-2-en-1-yl)methyl carbonate
CID 132530196

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,5S)-1,2,2,4-tetramethyl-5-methylsulfanylcyclopent-3-ene-1-carboxylate?
The IUPAC name of ethyl (1R,5S)-1,2,2,4-tetramethyl-5-methylsulfanylcyclopent-3-ene-1-carboxylate (CID 10800231) is ethyl (1R,5S)-1,2,2,4-tetramethyl-5-methylsulfanylcyclopent-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (1R,5S)-1,2,2,4-tetramethyl-5-methylsulfanylcyclopent-3-ene-1-carboxylate?
The canonical SMILES for ethyl (1R,5S)-1,2,2,4-tetramethyl-5-methylsulfanylcyclopent-3-ene-1-carboxylate is CCOC(=O)[C@]1(C)[C@@H](SC)C(C)=CC1(C)C.
What is the InChIKey of ethyl (1R,5S)-1,2,2,4-tetramethyl-5-methylsulfanylcyclopent-3-ene-1-carboxylate?
The InChIKey is LUBXYMGYONVJQK-GWCFXTLKSA-N. The full InChI is InChI=1S/C13H22O2S/c1-7-15-11(14)13(5)10(16-6)9(2)8-12(13,3)4/h8,10H,7H2,1-6H3/t10-,13-/m0/s1.
What are the key properties of ethyl (1R,5S)-1,2,2,4-tetramethyl-5-methylsulfanylcyclopent-3-ene-1-carboxylate?
ethyl (1R,5S)-1,2,2,4-tetramethyl-5-methylsulfanylcyclopent-3-ene-1-carboxylate has a molecular weight of 242.38 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,5S)-1,2,2,4-tetramethyl-5-methylsulfanylcyclopent-3-ene-1-carboxylate is sourced from PubChem (CID 10800231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).