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

C11H18O2S — CID 10798696

IUPACethyl (1R,2S)-1,4-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)7-8(2)6-9(11)14-4/h6,9H,5,7H2,1-4H3/t9-,11-/m0/s1
InChIKeyXTJFKBALUMKNFW-ONGXEEELSA-N
MW214.33 g/mol
LogP2.64
Rot. Bonds3

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

ethyl (1R,2S)-1,4-dimethyl-2-methylsulfanylcyclopent-3-ene-1-carboxylate (PubChem CID 10798696) has the molecular formula C11H18O2S and a molecular weight of 214.33 g/mol. Its IUPAC name is ethyl (1R,2S)-1,4-dimethyl-2-methylsulfanylcyclopent-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2S)-1,4-dimethyl-2-methylsulfanylcyclopent-3-ene-1-carboxylate
PubChem CID10798696
Molecular FormulaC11H18O2S
Molecular Weight214.33 g/mol
Exact Mass214.10
IUPAC Nameethyl (1R,2S)-1,4-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)7-8(2)6-9(11)14-4/h6,9H,5,7H2,1-4H3/t9-,11-/m0/s1
InChIKeyXTJFKBALUMKNFW-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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Related Compounds

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ethyl 3-(4-methylpent-3-enyl)-3,6-dihydro-2H-thiopyran-2-carboxylate
CID 162417086
Ethyl 1,3,5-trimethyl-2-methylsulfanylcyclopent-3-ene-1-carboxylate
CID 10846981
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CID 11160808
3,7-Dimethyloct-6-enyl 4-methylsulfanylbutanoate
CID 15597031
trans-ethyl (1R,3S)-2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate
CID 54143510
Ethyl 7-[3-(1-methylsulfanyloct-2-enyl)-2-oxooxolan-3-yl]hept-5-enoate
CID 54574039
Ethyl 1-ethyl-3-methylcyclopent-3-ene-1-carboxylate
CID 58281404
ethyl 7-[3-[(E)-1-methylsulfanyloct-2-enyl]-2-oxooxolan-3-yl]hept-5-enoate
CID 70601961
(2R,4R)-2-tert-butyl-4-methyl-4-[(E)-2-methylbut-2-enyl]-1,3-oxathiolan-5-one
CID 118145496
(2-Methyl-1-methylsulfanylpropyl) 4,4,8,8-tetramethylnon-5-enoate
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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2S)-1,4-dimethyl-2-methylsulfanylcyclopent-3-ene-1-carboxylate?
The IUPAC name of ethyl (1R,2S)-1,4-dimethyl-2-methylsulfanylcyclopent-3-ene-1-carboxylate (CID 10798696) is ethyl (1R,2S)-1,4-dimethyl-2-methylsulfanylcyclopent-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (1R,2S)-1,4-dimethyl-2-methylsulfanylcyclopent-3-ene-1-carboxylate?
The canonical SMILES for ethyl (1R,2S)-1,4-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)-1,4-dimethyl-2-methylsulfanylcyclopent-3-ene-1-carboxylate?
The InChIKey is XTJFKBALUMKNFW-ONGXEEELSA-N. The full InChI is InChI=1S/C11H18O2S/c1-5-13-10(12)11(3)7-8(2)6-9(11)14-4/h6,9H,5,7H2,1-4H3/t9-,11-/m0/s1.
What are the key properties of ethyl (1R,2S)-1,4-dimethyl-2-methylsulfanylcyclopent-3-ene-1-carboxylate?
ethyl (1R,2S)-1,4-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)-1,4-dimethyl-2-methylsulfanylcyclopent-3-ene-1-carboxylate is sourced from PubChem (CID 10798696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).