ethyl 2-phenyl-5-(2-sulfanylideneethanethioyl)oxy-1-benzofuran-3-carboxylate

C19H14O4S2 — CID 87539661

IUPACethyl 2-phenyl-5-(2-sulfanylideneethanethioyl)oxy-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)oc2ccc(OC(=S)C=S)cc12
InChIInChI=1S/C19H14O4S2/c1-2-21-19(20)17-14-10-13(22-16(25)11-24)8-9-15(14)23-18(17)12-6-4-3-5-7-12/h3-11H,2H2,1H3
InChIKeyYPCLTWFEMXECLQ-UHFFFAOYSA-N
MW370.45 g/mol
LogP4.98
Rot. Bonds5

About ethyl 2-phenyl-5-(2-sulfanylideneethanethioyl)oxy-1-benzofuran-3-carboxylate

ethyl 2-phenyl-5-(2-sulfanylideneethanethioyl)oxy-1-benzofuran-3-carboxylate (PubChem CID 87539661) has the molecular formula C19H14O4S2 and a molecular weight of 370.45 g/mol. Its IUPAC name is ethyl 2-phenyl-5-(2-sulfanylideneethanethioyl)oxy-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-phenyl-5-(2-sulfanylideneethanethioyl)oxy-1-benzofuran-3-carboxylate
PubChem CID87539661
Molecular FormulaC19H14O4S2
Molecular Weight370.45 g/mol
Exact Mass370.03
IUPAC Nameethyl 2-phenyl-5-(2-sulfanylideneethanethioyl)oxy-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)oc2ccc(OC(=S)C=S)cc12
InChIInChI=1S/C19H14O4S2/c1-2-21-19(20)17-14-10-13(22-16(25)11-24)8-9-15(14)23-18(17)12-6-4-3-5-7-12/h3-11H,2H2,1H3
InChIKeyYPCLTWFEMXECLQ-UHFFFAOYSA-N
XLogP4.98
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-phenyl-5-(2-sulfanylideneethanethioyl)oxy-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 2-phenyl-5-(2-sulfanylideneethanethioyl)oxy-1-benzofuran-3-carboxylate (CID 87539661) is ethyl 2-phenyl-5-(2-sulfanylideneethanethioyl)oxy-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 2-phenyl-5-(2-sulfanylideneethanethioyl)oxy-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 2-phenyl-5-(2-sulfanylideneethanethioyl)oxy-1-benzofuran-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)oc2ccc(OC(=S)C=S)cc12.
What is the InChIKey of ethyl 2-phenyl-5-(2-sulfanylideneethanethioyl)oxy-1-benzofuran-3-carboxylate?
The InChIKey is YPCLTWFEMXECLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14O4S2/c1-2-21-19(20)17-14-10-13(22-16(25)11-24)8-9-15(14)23-18(17)12-6-4-3-5-7-12/h3-11H,2H2,1H3.
What are the key properties of ethyl 2-phenyl-5-(2-sulfanylideneethanethioyl)oxy-1-benzofuran-3-carboxylate?
ethyl 2-phenyl-5-(2-sulfanylideneethanethioyl)oxy-1-benzofuran-3-carboxylate has a molecular weight of 370.45 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-phenyl-5-(2-sulfanylideneethanethioyl)oxy-1-benzofuran-3-carboxylate is sourced from PubChem (CID 87539661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).