ethyl 1,3,5-trimethyl-2-methylsulfanylcyclopent-3-ene-1-carboxylate

C12H20O2S — CID 10846981

IUPACethyl 1,3,5-trimethyl-2-methylsulfanylcyclopent-3-ene-1-carboxylate
SMILESCCOC(=O)C1(C)C(C)C=C(C)C1SC
InChIInChI=1S/C12H20O2S/c1-6-14-11(13)12(4)9(3)7-8(2)10(12)15-5/h7,9-10H,6H2,1-5H3
InChIKeyBBPLNYHZFKIMSR-UHFFFAOYSA-N
MW228.36 g/mol
LogP2.88
Rot. Bonds3

About ethyl 1,3,5-trimethyl-2-methylsulfanylcyclopent-3-ene-1-carboxylate

ethyl 1,3,5-trimethyl-2-methylsulfanylcyclopent-3-ene-1-carboxylate (PubChem CID 10846981) has the molecular formula C12H20O2S and a molecular weight of 228.36 g/mol. Its IUPAC name is ethyl 1,3,5-trimethyl-2-methylsulfanylcyclopent-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 1,3,5-trimethyl-2-methylsulfanylcyclopent-3-ene-1-carboxylate
PubChem CID10846981
Molecular FormulaC12H20O2S
Molecular Weight228.36 g/mol
Exact Mass228.12
IUPAC Nameethyl 1,3,5-trimethyl-2-methylsulfanylcyclopent-3-ene-1-carboxylate
SMILESCCOC(=O)C1(C)C(C)C=C(C)C1SC
InChIInChI=1S/C12H20O2S/c1-6-14-11(13)12(4)9(3)7-8(2)10(12)15-5/h7,9-10H,6H2,1-5H3
InChIKeyBBPLNYHZFKIMSR-UHFFFAOYSA-N
XLogP2.88
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 ≤ 52.88
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

diethyl (3aS,7aS)-4,7-dihydro-1-benzothiophene-3a,7a-dicarboxylate
CID 57333026
methyl (3S)-4-tert-butyl-2,2-dimethyl-3H-thiophene-3-carboxylate
CID 134996213
ethyl 3-(4-methylpent-3-enyl)-3,6-dihydro-2H-thiopyran-2-carboxylate
CID 162417086
Ethyl 3,4-dimethyl-6-prop-1-en-2-yl-2,5-dihydrothiopyran-6-carboxylate
CID 11160808
3,7-Dimethyloct-6-enyl 4-methylsulfanylbutanoate
CID 15597031
Ethyl 2-methyl-1-propan-2-ylcyclopent-2-ene-1-carboxylate
CID 20549163
cis-methyl (1R,3R)-2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate
CID 53748730
trans-methyl (1R,3S)-2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate
CID 53748731
7-[(3R,4S)-4-(2-prop-1-enylsulfanylethyl)oxolan-3-yl]hept-5-enoic acid
CID 54122034
trans-ethyl (1R,3S)-2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate
CID 54143510
trans-propan-2-yl (1R,3S)-2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate
CID 54509402
(Z)-7-[(3R,4S)-4-(2-prop-1-enylsulfanylethyl)oxolan-3-yl]hept-5-enoic acid
CID 70399413

Frequently Asked Questions

What is the IUPAC name of ethyl 1,3,5-trimethyl-2-methylsulfanylcyclopent-3-ene-1-carboxylate?
The IUPAC name of ethyl 1,3,5-trimethyl-2-methylsulfanylcyclopent-3-ene-1-carboxylate (CID 10846981) is ethyl 1,3,5-trimethyl-2-methylsulfanylcyclopent-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 1,3,5-trimethyl-2-methylsulfanylcyclopent-3-ene-1-carboxylate?
The canonical SMILES for ethyl 1,3,5-trimethyl-2-methylsulfanylcyclopent-3-ene-1-carboxylate is CCOC(=O)C1(C)C(C)C=C(C)C1SC.
What is the InChIKey of ethyl 1,3,5-trimethyl-2-methylsulfanylcyclopent-3-ene-1-carboxylate?
The InChIKey is BBPLNYHZFKIMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2S/c1-6-14-11(13)12(4)9(3)7-8(2)10(12)15-5/h7,9-10H,6H2,1-5H3.
What are the key properties of ethyl 1,3,5-trimethyl-2-methylsulfanylcyclopent-3-ene-1-carboxylate?
ethyl 1,3,5-trimethyl-2-methylsulfanylcyclopent-3-ene-1-carboxylate has a molecular weight of 228.36 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,3,5-trimethyl-2-methylsulfanylcyclopent-3-ene-1-carboxylate is sourced from PubChem (CID 10846981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).