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

C19H19O2S+ — CID 11741555

IUPACethyl 2-methyl-3-phenyl-1H-isothiochromen-2-ium-4-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)[S+](C)Cc2ccccc21
InChIInChI=1S/C19H19O2S/c1-3-21-19(20)17-16-12-8-7-11-15(16)13-22(2)18(17)14-9-5-4-6-10-14/h4-12H,3,13H2,1-2H3/q+1
InChIKeyNQHXQOQIXWMDCV-UHFFFAOYSA-N
MW311.43 g/mol
LogP3.88
Rot. Bonds3

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

ethyl 2-methyl-3-phenyl-1H-isothiochromen-2-ium-4-carboxylate (PubChem CID 11741555) has the molecular formula C19H19O2S+ and a molecular weight of 311.43 g/mol. Its IUPAC name is ethyl 2-methyl-3-phenyl-1H-isothiochromen-2-ium-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-3-phenyl-1H-isothiochromen-2-ium-4-carboxylate
PubChem CID11741555
Molecular FormulaC19H19O2S+
Molecular Weight311.43 g/mol
Exact Mass311.11
IUPAC Nameethyl 2-methyl-3-phenyl-1H-isothiochromen-2-ium-4-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)[S+](C)Cc2ccccc21
InChIInChI=1S/C19H19O2S/c1-3-21-19(20)17-16-12-8-7-11-15(16)13-22(2)18(17)14-9-5-4-6-10-14/h4-12H,3,13H2,1-2H3/q+1
InChIKeyNQHXQOQIXWMDCV-UHFFFAOYSA-N
XLogP3.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 53.88
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-methyl-3-phenyl-1H-isothiochromen-2-ium-4-carboxylate?
The IUPAC name of ethyl 2-methyl-3-phenyl-1H-isothiochromen-2-ium-4-carboxylate (CID 11741555) is ethyl 2-methyl-3-phenyl-1H-isothiochromen-2-ium-4-carboxylate.
What is the SMILES notation for ethyl 2-methyl-3-phenyl-1H-isothiochromen-2-ium-4-carboxylate?
The canonical SMILES for ethyl 2-methyl-3-phenyl-1H-isothiochromen-2-ium-4-carboxylate is CCOC(=O)C1=C(c2ccccc2)[S+](C)Cc2ccccc21.
What is the InChIKey of ethyl 2-methyl-3-phenyl-1H-isothiochromen-2-ium-4-carboxylate?
The InChIKey is NQHXQOQIXWMDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19O2S/c1-3-21-19(20)17-16-12-8-7-11-15(16)13-22(2)18(17)14-9-5-4-6-10-14/h4-12H,3,13H2,1-2H3/q+1.
What are the key properties of ethyl 2-methyl-3-phenyl-1H-isothiochromen-2-ium-4-carboxylate?
ethyl 2-methyl-3-phenyl-1H-isothiochromen-2-ium-4-carboxylate has a molecular weight of 311.43 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3-phenyl-1H-isothiochromen-2-ium-4-carboxylate is sourced from PubChem (CID 11741555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).