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

C11H18O2S — CID 10846319

IUPACethyl (1R,2S)-1,3-dimethyl-2-methylsulfanylcyclopent-3-ene-1-carboxylate
SMILESCCOC(=O)[C@@]1(C)CC=C(C)[C@@H]1SC
InChIInChI=1S/C11H18O2S/c1-5-13-10(12)11(3)7-6-8(2)9(11)14-4/h6,9H,5,7H2,1-4H3/t9-,11-/m0/s1
InChIKeyHTHMLJIWCNISHU-ONGXEEELSA-N
MW214.33 g/mol
LogP2.64
Rot. Bonds3

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

ethyl (1R,2S)-1,3-dimethyl-2-methylsulfanylcyclopent-3-ene-1-carboxylate (PubChem CID 10846319) has the molecular formula C11H18O2S and a molecular weight of 214.33 g/mol. Its IUPAC name is ethyl (1R,2S)-1,3-dimethyl-2-methylsulfanylcyclopent-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2S)-1,3-dimethyl-2-methylsulfanylcyclopent-3-ene-1-carboxylate
PubChem CID10846319
Molecular FormulaC11H18O2S
Molecular Weight214.33 g/mol
Exact Mass214.10
IUPAC Nameethyl (1R,2S)-1,3-dimethyl-2-methylsulfanylcyclopent-3-ene-1-carboxylate
SMILESCCOC(=O)[C@@]1(C)CC=C(C)[C@@H]1SC
InChIInChI=1S/C11H18O2S/c1-5-13-10(12)11(3)7-6-8(2)9(11)14-4/h6,9H,5,7H2,1-4H3/t9-,11-/m0/s1
InChIKeyHTHMLJIWCNISHU-ONGXEEELSA-N
XLogP2.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.33
LogP ≤ 52.64
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-dimethyl-2-methylsulfanylcyclopent-3-ene-1-carboxylate?
The IUPAC name of ethyl (1R,2S)-1,3-dimethyl-2-methylsulfanylcyclopent-3-ene-1-carboxylate (CID 10846319) is ethyl (1R,2S)-1,3-dimethyl-2-methylsulfanylcyclopent-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (1R,2S)-1,3-dimethyl-2-methylsulfanylcyclopent-3-ene-1-carboxylate?
The canonical SMILES for ethyl (1R,2S)-1,3-dimethyl-2-methylsulfanylcyclopent-3-ene-1-carboxylate is CCOC(=O)[C@@]1(C)CC=C(C)[C@@H]1SC.
What is the InChIKey of ethyl (1R,2S)-1,3-dimethyl-2-methylsulfanylcyclopent-3-ene-1-carboxylate?
The InChIKey is HTHMLJIWCNISHU-ONGXEEELSA-N. The full InChI is InChI=1S/C11H18O2S/c1-5-13-10(12)11(3)7-6-8(2)9(11)14-4/h6,9H,5,7H2,1-4H3/t9-,11-/m0/s1.
What are the key properties of ethyl (1R,2S)-1,3-dimethyl-2-methylsulfanylcyclopent-3-ene-1-carboxylate?
ethyl (1R,2S)-1,3-dimethyl-2-methylsulfanylcyclopent-3-ene-1-carboxylate has a molecular weight of 214.33 g/mol, XLogP of 2.64, 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-dimethyl-2-methylsulfanylcyclopent-3-ene-1-carboxylate is sourced from PubChem (CID 10846319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).