ethyl 2-ethyl-3-phenyl-1H-isothiochromen-2-ium-4-carboxylate

C20H21O2S+ — CID 10431788

IUPACethyl 2-ethyl-3-phenyl-1H-isothiochromen-2-ium-4-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)[S+](CC)Cc2ccccc21
InChIInChI=1S/C20H21O2S/c1-3-22-20(21)18-17-13-9-8-12-16(17)14-23(4-2)19(18)15-10-6-5-7-11-15/h5-13H,3-4,14H2,1-2H3/q+1
InChIKeyTYPBZBQMLPTUGR-UHFFFAOYSA-N
MW325.45 g/mol
LogP4.27
Rot. Bonds4

About ethyl 2-ethyl-3-phenyl-1H-isothiochromen-2-ium-4-carboxylate

ethyl 2-ethyl-3-phenyl-1H-isothiochromen-2-ium-4-carboxylate (PubChem CID 10431788) has the molecular formula C20H21O2S+ and a molecular weight of 325.45 g/mol. Its IUPAC name is ethyl 2-ethyl-3-phenyl-1H-isothiochromen-2-ium-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-ethyl-3-phenyl-1H-isothiochromen-2-ium-4-carboxylate
PubChem CID10431788
Molecular FormulaC20H21O2S+
Molecular Weight325.45 g/mol
Exact Mass325.13
IUPAC Nameethyl 2-ethyl-3-phenyl-1H-isothiochromen-2-ium-4-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)[S+](CC)Cc2ccccc21
InChIInChI=1S/C20H21O2S/c1-3-22-20(21)18-17-13-9-8-12-16(17)14-23(4-2)19(18)15-10-6-5-7-11-15/h5-13H,3-4,14H2,1-2H3/q+1
InChIKeyTYPBZBQMLPTUGR-UHFFFAOYSA-N
XLogP4.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethyl-3-phenyl-1H-isothiochromen-2-ium-4-carboxylate?
The IUPAC name of ethyl 2-ethyl-3-phenyl-1H-isothiochromen-2-ium-4-carboxylate (CID 10431788) is ethyl 2-ethyl-3-phenyl-1H-isothiochromen-2-ium-4-carboxylate.
What is the SMILES notation for ethyl 2-ethyl-3-phenyl-1H-isothiochromen-2-ium-4-carboxylate?
The canonical SMILES for ethyl 2-ethyl-3-phenyl-1H-isothiochromen-2-ium-4-carboxylate is CCOC(=O)C1=C(c2ccccc2)[S+](CC)Cc2ccccc21.
What is the InChIKey of ethyl 2-ethyl-3-phenyl-1H-isothiochromen-2-ium-4-carboxylate?
The InChIKey is TYPBZBQMLPTUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21O2S/c1-3-22-20(21)18-17-13-9-8-12-16(17)14-23(4-2)19(18)15-10-6-5-7-11-15/h5-13H,3-4,14H2,1-2H3/q+1.
What are the key properties of ethyl 2-ethyl-3-phenyl-1H-isothiochromen-2-ium-4-carboxylate?
ethyl 2-ethyl-3-phenyl-1H-isothiochromen-2-ium-4-carboxylate has a molecular weight of 325.45 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethyl-3-phenyl-1H-isothiochromen-2-ium-4-carboxylate is sourced from PubChem (CID 10431788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).