ethyl (4R,7S)-7-sulfanylspiro[2.4]hept-5-ene-4-carboxylate

C10H14O2S — CID 11830398

IUPACethyl (4R,7S)-7-sulfanylspiro[2.4]hept-5-ene-4-carboxylate
SMILESCCOC(=O)[C@@H]1C=C[C@H](S)C12CC2
InChIInChI=1S/C10H14O2S/c1-2-12-9(11)7-3-4-8(13)10(7)5-6-10/h3-4,7-8,13H,2,5-6H2,1H3/t7-,8-/m0/s1
InChIKeyYAVRDQKISYAADL-YUMQZZPRSA-N
MW198.29 g/mol
LogP1.81
Rot. Bonds2

About ethyl (4R,7S)-7-sulfanylspiro[2.4]hept-5-ene-4-carboxylate

ethyl (4R,7S)-7-sulfanylspiro[2.4]hept-5-ene-4-carboxylate (PubChem CID 11830398) has the molecular formula C10H14O2S and a molecular weight of 198.29 g/mol. Its IUPAC name is ethyl (4R,7S)-7-sulfanylspiro[2.4]hept-5-ene-4-carboxylate.

Molecular Properties

Compound Nameethyl (4R,7S)-7-sulfanylspiro[2.4]hept-5-ene-4-carboxylate
PubChem CID11830398
Molecular FormulaC10H14O2S
Molecular Weight198.29 g/mol
Exact Mass198.07
IUPAC Nameethyl (4R,7S)-7-sulfanylspiro[2.4]hept-5-ene-4-carboxylate
SMILESCCOC(=O)[C@@H]1C=C[C@H](S)C12CC2
InChIInChI=1S/C10H14O2S/c1-2-12-9(11)7-3-4-8(13)10(7)5-6-10/h3-4,7-8,13H,2,5-6H2,1H3/t7-,8-/m0/s1
InChIKeyYAVRDQKISYAADL-YUMQZZPRSA-N
XLogP1.81
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 51.81
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'}

Analyze ethyl (4R,7S)-7-sulfanylspiro[2.4]hept-5-ene-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,2R,3R,4S)-3-ethoxycarbonylspiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid
CID 67496280
ethyl cycloprop-2-ene-1-carboxylate
CID 14936132
ethyl (2R,3S)-3-hydroxy-3,6-dihydro-2H-pyran-2-carboxylate
CID 10103604
ethyl (4R)-3-methylidenebicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 164666506
tetraethyl bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylate
CID 12580813
ethyl (1R)-cyclohexa-2,4-diene-1-carboxylate
CID 142951121
(1R,2R,6R)-6-ethoxycarbonyl-2-methylcyclohex-3-ene-1-carboxylic acid
CID 144904032
ethyl (1R)-cyclohepta-2,5-diene-1-carboxylate
CID 11788493
ethyl (1R)-2,2-dimethylcyclopropane-1-carboxylate
CID 11378554
ethyl 2-bromo-2-methyl-3H-pyridine-3-carboxylate
CID 163982825
ethyl 5-hydroxycyclohex-3-ene-1-carboxylate
CID 72828488
ethyl 2,2-difluorocyclobutane-1-carboxylate
CID 130638255

Frequently Asked Questions

What is the IUPAC name of ethyl (4R,7S)-7-sulfanylspiro[2.4]hept-5-ene-4-carboxylate?
The IUPAC name of ethyl (4R,7S)-7-sulfanylspiro[2.4]hept-5-ene-4-carboxylate (CID 11830398) is ethyl (4R,7S)-7-sulfanylspiro[2.4]hept-5-ene-4-carboxylate.
What is the SMILES notation for ethyl (4R,7S)-7-sulfanylspiro[2.4]hept-5-ene-4-carboxylate?
The canonical SMILES for ethyl (4R,7S)-7-sulfanylspiro[2.4]hept-5-ene-4-carboxylate is CCOC(=O)[C@@H]1C=C[C@H](S)C12CC2.
What is the InChIKey of ethyl (4R,7S)-7-sulfanylspiro[2.4]hept-5-ene-4-carboxylate?
The InChIKey is YAVRDQKISYAADL-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H14O2S/c1-2-12-9(11)7-3-4-8(13)10(7)5-6-10/h3-4,7-8,13H,2,5-6H2,1H3/t7-,8-/m0/s1.
What are the key properties of ethyl (4R,7S)-7-sulfanylspiro[2.4]hept-5-ene-4-carboxylate?
ethyl (4R,7S)-7-sulfanylspiro[2.4]hept-5-ene-4-carboxylate has a molecular weight of 198.29 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,7S)-7-sulfanylspiro[2.4]hept-5-ene-4-carboxylate is sourced from PubChem (CID 11830398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).