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

C12H20O2S — CID 15778618

IUPACethyl (1R,2S)-1,3,4-trimethyl-2-methylsulfanylcyclopent-3-ene-1-carboxylate
SMILESCCOC(=O)[C@@]1(C)CC(C)=C(C)[C@@H]1SC
InChIInChI=1S/C12H20O2S/c1-6-14-11(13)12(4)7-8(2)9(3)10(12)15-5/h10H,6-7H2,1-5H3/t10-,12-/m0/s1
InChIKeyDEKDOBBQKZUJSV-JQWIXIFHSA-N
MW228.36 g/mol
LogP3.03
Rot. Bonds3

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

ethyl (1R,2S)-1,3,4-trimethyl-2-methylsulfanylcyclopent-3-ene-1-carboxylate (PubChem CID 15778618) has the molecular formula C12H20O2S and a molecular weight of 228.36 g/mol. Its IUPAC name is ethyl (1R,2S)-1,3,4-trimethyl-2-methylsulfanylcyclopent-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2S)-1,3,4-trimethyl-2-methylsulfanylcyclopent-3-ene-1-carboxylate
PubChem CID15778618
Molecular FormulaC12H20O2S
Molecular Weight228.36 g/mol
Exact Mass228.12
IUPAC Nameethyl (1R,2S)-1,3,4-trimethyl-2-methylsulfanylcyclopent-3-ene-1-carboxylate
SMILESCCOC(=O)[C@@]1(C)CC(C)=C(C)[C@@H]1SC
InChIInChI=1S/C12H20O2S/c1-6-14-11(13)12(4)7-8(2)9(3)10(12)15-5/h10H,6-7H2,1-5H3/t10-,12-/m0/s1
InChIKeyDEKDOBBQKZUJSV-JQWIXIFHSA-N
XLogP3.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2S)-1,3,4-trimethyl-2-methylsulfanylcyclopent-3-ene-1-carboxylate?
The IUPAC name of ethyl (1R,2S)-1,3,4-trimethyl-2-methylsulfanylcyclopent-3-ene-1-carboxylate (CID 15778618) is ethyl (1R,2S)-1,3,4-trimethyl-2-methylsulfanylcyclopent-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (1R,2S)-1,3,4-trimethyl-2-methylsulfanylcyclopent-3-ene-1-carboxylate?
The canonical SMILES for ethyl (1R,2S)-1,3,4-trimethyl-2-methylsulfanylcyclopent-3-ene-1-carboxylate is CCOC(=O)[C@@]1(C)CC(C)=C(C)[C@@H]1SC.
What is the InChIKey of ethyl (1R,2S)-1,3,4-trimethyl-2-methylsulfanylcyclopent-3-ene-1-carboxylate?
The InChIKey is DEKDOBBQKZUJSV-JQWIXIFHSA-N. The full InChI is InChI=1S/C12H20O2S/c1-6-14-11(13)12(4)7-8(2)9(3)10(12)15-5/h10H,6-7H2,1-5H3/t10-,12-/m0/s1.
What are the key properties of ethyl (1R,2S)-1,3,4-trimethyl-2-methylsulfanylcyclopent-3-ene-1-carboxylate?
ethyl (1R,2S)-1,3,4-trimethyl-2-methylsulfanylcyclopent-3-ene-1-carboxylate has a molecular weight of 228.36 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2S)-1,3,4-trimethyl-2-methylsulfanylcyclopent-3-ene-1-carboxylate is sourced from PubChem (CID 15778618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).