ethyl 4-(5-sulfanylfuran-2-yl)benzoate

C13H12O3S — CID 139299977

IUPACethyl 4-(5-sulfanylfuran-2-yl)benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(S)o2)cc1
InChIInChI=1S/C13H12O3S/c1-2-15-13(14)10-5-3-9(4-6-10)11-7-8-12(17)16-11/h3-8,17H,2H2,1H3
InChIKeyRZDLVSWXSVHYHJ-UHFFFAOYSA-N
MW248.30 g/mol
LogP3.41
Rot. Bonds3

About ethyl 4-(5-sulfanylfuran-2-yl)benzoate

ethyl 4-(5-sulfanylfuran-2-yl)benzoate (PubChem CID 139299977) has the molecular formula C13H12O3S and a molecular weight of 248.30 g/mol. Its IUPAC name is ethyl 4-(5-sulfanylfuran-2-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(5-sulfanylfuran-2-yl)benzoate
PubChem CID139299977
Molecular FormulaC13H12O3S
Molecular Weight248.30 g/mol
Exact Mass248.05
IUPAC Nameethyl 4-(5-sulfanylfuran-2-yl)benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(S)o2)cc1
InChIInChI=1S/C13H12O3S/c1-2-15-13(14)10-5-3-9(4-6-10)11-7-8-12(17)16-11/h3-8,17H,2H2,1H3
InChIKeyRZDLVSWXSVHYHJ-UHFFFAOYSA-N
XLogP3.41
TPSA39.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 4-(5-sulfanylfuran-2-yl)benzoate 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 4-(5-carbonochloridoylfuran-2-yl)benzoate
CID 3131522
ethyl 4-(4-sulfanylphenyl)benzoate
CID 70674807
ethyl 4-[5-[(E)-hydroxyiminomethyl]furan-2-yl]benzoate
CID 5343083
ethyl 4-[5-[3-(4-methylphenyl)-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 4736125
ethyl 4-[5-[(Z)-(diaminomethylidenehydrazinylidene)methyl]furan-2-yl]benzoate
CID 9058207
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethyl 4-[5-[(cyclopropylamino)methyl]furan-2-yl]benzoate
CID 4722679
cyclopropyl-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methyl]azanium
CID 8617769
ethyl 4-[5-[(carbamoylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 840770
ethyl 4-[5-[(Z)-2-nitroprop-1-enyl]furan-2-yl]benzoate
CID 685583
ethyl 4-(4-trimethylsilylphenyl)benzoate
CID 162408252

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-sulfanylfuran-2-yl)benzoate?
The IUPAC name of ethyl 4-(5-sulfanylfuran-2-yl)benzoate (CID 139299977) is ethyl 4-(5-sulfanylfuran-2-yl)benzoate.
What is the SMILES notation for ethyl 4-(5-sulfanylfuran-2-yl)benzoate?
The canonical SMILES for ethyl 4-(5-sulfanylfuran-2-yl)benzoate is CCOC(=O)c1ccc(-c2ccc(S)o2)cc1.
What is the InChIKey of ethyl 4-(5-sulfanylfuran-2-yl)benzoate?
The InChIKey is RZDLVSWXSVHYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O3S/c1-2-15-13(14)10-5-3-9(4-6-10)11-7-8-12(17)16-11/h3-8,17H,2H2,1H3.
What are the key properties of ethyl 4-(5-sulfanylfuran-2-yl)benzoate?
ethyl 4-(5-sulfanylfuran-2-yl)benzoate has a molecular weight of 248.30 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-sulfanylfuran-2-yl)benzoate is sourced from PubChem (CID 139299977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).