ethyl 3-phenyl-1H-isothiochromene-4-carboxylate

C18H16O2S — CID 10469856

IUPACethyl 3-phenyl-1H-isothiochromene-4-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)SCc2ccccc21
InChIInChI=1S/C18H16O2S/c1-2-20-18(19)16-15-11-7-6-10-14(15)12-21-17(16)13-8-4-3-5-9-13/h3-11H,2,12H2,1H3
InChIKeyWQMNOFZSANSTCR-UHFFFAOYSA-N
MW296.39 g/mol
LogP4.36
Rot. Bonds3

About ethyl 3-phenyl-1H-isothiochromene-4-carboxylate

ethyl 3-phenyl-1H-isothiochromene-4-carboxylate (PubChem CID 10469856) has the molecular formula C18H16O2S and a molecular weight of 296.39 g/mol. Its IUPAC name is ethyl 3-phenyl-1H-isothiochromene-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-phenyl-1H-isothiochromene-4-carboxylate
PubChem CID10469856
Molecular FormulaC18H16O2S
Molecular Weight296.39 g/mol
Exact Mass296.09
IUPAC Nameethyl 3-phenyl-1H-isothiochromene-4-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)SCc2ccccc21
InChIInChI=1S/C18H16O2S/c1-2-20-18(19)16-15-11-7-6-10-14(15)12-21-17(16)13-8-4-3-5-9-13/h3-11H,2,12H2,1H3
InChIKeyWQMNOFZSANSTCR-UHFFFAOYSA-N
XLogP4.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-phenyl-1H-isothiochromene-4-carboxylate?
The IUPAC name of ethyl 3-phenyl-1H-isothiochromene-4-carboxylate (CID 10469856) is ethyl 3-phenyl-1H-isothiochromene-4-carboxylate.
What is the SMILES notation for ethyl 3-phenyl-1H-isothiochromene-4-carboxylate?
The canonical SMILES for ethyl 3-phenyl-1H-isothiochromene-4-carboxylate is CCOC(=O)C1=C(c2ccccc2)SCc2ccccc21.
What is the InChIKey of ethyl 3-phenyl-1H-isothiochromene-4-carboxylate?
The InChIKey is WQMNOFZSANSTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O2S/c1-2-20-18(19)16-15-11-7-6-10-14(15)12-21-17(16)13-8-4-3-5-9-13/h3-11H,2,12H2,1H3.
What are the key properties of ethyl 3-phenyl-1H-isothiochromene-4-carboxylate?
ethyl 3-phenyl-1H-isothiochromene-4-carboxylate has a molecular weight of 296.39 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-phenyl-1H-isothiochromene-4-carboxylate is sourced from PubChem (CID 10469856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).