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

C11H18O2S — CID 10488840

IUPACethyl (1R,2S)-1,3,4-trimethyl-2-sulfanylcyclopent-3-ene-1-carboxylate
SMILESCCOC(=O)[C@@]1(C)CC(C)=C(C)[C@@H]1S
InChIInChI=1S/C11H18O2S/c1-5-13-10(12)11(4)6-7(2)8(3)9(11)14/h9,14H,5-6H2,1-4H3/t9-,11-/m0/s1
InChIKeyUZMLFSRVOUTPPJ-ONGXEEELSA-N
MW214.33 g/mol
LogP2.59
Rot. Bonds2

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

ethyl (1R,2S)-1,3,4-trimethyl-2-sulfanylcyclopent-3-ene-1-carboxylate (PubChem CID 10488840) has the molecular formula C11H18O2S and a molecular weight of 214.33 g/mol. Its IUPAC name is ethyl (1R,2S)-1,3,4-trimethyl-2-sulfanylcyclopent-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2S)-1,3,4-trimethyl-2-sulfanylcyclopent-3-ene-1-carboxylate
PubChem CID10488840
Molecular FormulaC11H18O2S
Molecular Weight214.33 g/mol
Exact Mass214.10
IUPAC Nameethyl (1R,2S)-1,3,4-trimethyl-2-sulfanylcyclopent-3-ene-1-carboxylate
SMILESCCOC(=O)[C@@]1(C)CC(C)=C(C)[C@@H]1S
InChIInChI=1S/C11H18O2S/c1-5-13-10(12)11(4)6-7(2)8(3)9(11)14/h9,14H,5-6H2,1-4H3/t9-,11-/m0/s1
InChIKeyUZMLFSRVOUTPPJ-ONGXEEELSA-N
XLogP2.59
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.33
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2S)-1,3,4-trimethyl-2-sulfanylcyclopent-3-ene-1-carboxylate?
The IUPAC name of ethyl (1R,2S)-1,3,4-trimethyl-2-sulfanylcyclopent-3-ene-1-carboxylate (CID 10488840) is ethyl (1R,2S)-1,3,4-trimethyl-2-sulfanylcyclopent-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (1R,2S)-1,3,4-trimethyl-2-sulfanylcyclopent-3-ene-1-carboxylate?
The canonical SMILES for ethyl (1R,2S)-1,3,4-trimethyl-2-sulfanylcyclopent-3-ene-1-carboxylate is CCOC(=O)[C@@]1(C)CC(C)=C(C)[C@@H]1S.
What is the InChIKey of ethyl (1R,2S)-1,3,4-trimethyl-2-sulfanylcyclopent-3-ene-1-carboxylate?
The InChIKey is UZMLFSRVOUTPPJ-ONGXEEELSA-N. The full InChI is InChI=1S/C11H18O2S/c1-5-13-10(12)11(4)6-7(2)8(3)9(11)14/h9,14H,5-6H2,1-4H3/t9-,11-/m0/s1.
What are the key properties of ethyl (1R,2S)-1,3,4-trimethyl-2-sulfanylcyclopent-3-ene-1-carboxylate?
ethyl (1R,2S)-1,3,4-trimethyl-2-sulfanylcyclopent-3-ene-1-carboxylate has a molecular weight of 214.33 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 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-sulfanylcyclopent-3-ene-1-carboxylate is sourced from PubChem (CID 10488840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).