ethyl 5-sulfanyl-3,6-dihydro-2H-pyran-4-carboxylate

C8H12O3S — CID 22026123

IUPACethyl 5-sulfanyl-3,6-dihydro-2H-pyran-4-carboxylate
SMILESCCOC(=O)C1=C(S)COCC1
InChIInChI=1S/C8H12O3S/c1-2-11-8(9)6-3-4-10-5-7(6)12/h12H,2-5H2,1H3
InChIKeyWXISKUCQSLZUPY-UHFFFAOYSA-N
MW188.25 g/mol
LogP1.15
Rot. Bonds2

About ethyl 5-sulfanyl-3,6-dihydro-2H-pyran-4-carboxylate

ethyl 5-sulfanyl-3,6-dihydro-2H-pyran-4-carboxylate (PubChem CID 22026123) has the molecular formula C8H12O3S and a molecular weight of 188.25 g/mol. Its IUPAC name is ethyl 5-sulfanyl-3,6-dihydro-2H-pyran-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-sulfanyl-3,6-dihydro-2H-pyran-4-carboxylate
PubChem CID22026123
Molecular FormulaC8H12O3S
Molecular Weight188.25 g/mol
Exact Mass188.05
IUPAC Nameethyl 5-sulfanyl-3,6-dihydro-2H-pyran-4-carboxylate
SMILESCCOC(=O)C1=C(S)COCC1
InChIInChI=1S/C8H12O3S/c1-2-11-8(9)6-3-4-10-5-7(6)12/h12H,2-5H2,1H3
InChIKeyWXISKUCQSLZUPY-UHFFFAOYSA-N
XLogP1.15
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 5-sulfanyl-3,6-dihydro-2H-pyran-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

ethyl 5-(4-methylphenyl)-2,3,6,7-tetrahydrooxepine-4-carboxylate
CID 139466694
ethyl 8-sulfanyl-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate
CID 87302879
1-O,2-O-diethyl 4-O,5-O-dimethyl cyclohexa-1,4-diene-1,2,4,5-tetracarboxylate
CID 134086921
ethyl 2-(oxolan-3-ylidene)acetate
CID 123997047
ethyl 2-aminocyclopropene-1-carboxylate
CID 54193100
ethane;ethyl (2Z)-2-(oxolan-3-ylidene)acetate
CID 153402357
ethyl 5-phenyl-3,6-dihydro-2H-pyran-4-carboxylate;ethyl 5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-4-carboxylate
CID 159275978
diethyl cyclohexa-1,4-diene-1,2-dicarboxylate
CID 13042860
ethyl (5R)-4-amino-5-methyl-2,5-dihydrofuran-3-carboxylate
CID 86336109
ethyl 5-methyl-2,3-dihydrothiophene-4-carboxylate
CID 10419641
ethyl 2-iodocyclohexene-1-carboxylate
CID 11065817
ethyl 3-oxooxane-4-carboxylate;ethyl 5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-4-carboxylate;trifluoromethylsulfonyl trifluoromethanesulfonate
CID 157300950

Frequently Asked Questions

What is the IUPAC name of ethyl 5-sulfanyl-3,6-dihydro-2H-pyran-4-carboxylate?
The IUPAC name of ethyl 5-sulfanyl-3,6-dihydro-2H-pyran-4-carboxylate (CID 22026123) is ethyl 5-sulfanyl-3,6-dihydro-2H-pyran-4-carboxylate.
What is the SMILES notation for ethyl 5-sulfanyl-3,6-dihydro-2H-pyran-4-carboxylate?
The canonical SMILES for ethyl 5-sulfanyl-3,6-dihydro-2H-pyran-4-carboxylate is CCOC(=O)C1=C(S)COCC1.
What is the InChIKey of ethyl 5-sulfanyl-3,6-dihydro-2H-pyran-4-carboxylate?
The InChIKey is WXISKUCQSLZUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3S/c1-2-11-8(9)6-3-4-10-5-7(6)12/h12H,2-5H2,1H3.
What are the key properties of ethyl 5-sulfanyl-3,6-dihydro-2H-pyran-4-carboxylate?
ethyl 5-sulfanyl-3,6-dihydro-2H-pyran-4-carboxylate has a molecular weight of 188.25 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-sulfanyl-3,6-dihydro-2H-pyran-4-carboxylate is sourced from PubChem (CID 22026123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).