ethyl 2-(N-(5-phenyl-3,4-dihydrodithiol-1-ium-3-yl)anilino)acetate

C19H20NO2S2+ — CID 135049936

IUPACethyl 2-(N-(5-phenyl-3,4-dihydrodithiol-1-ium-3-yl)anilino)acetate
SMILESCCOC(=O)CN(c1ccccc1)C1CC(c2ccccc2)=[S+]S1
InChIInChI=1S/C19H20NO2S2/c1-2-22-19(21)14-20(16-11-7-4-8-12-16)18-13-17(23-24-18)15-9-5-3-6-10-15/h3-12,18H,2,13-14H2,1H3/q+1
InChIKeyFWFLUCOKUALKMT-UHFFFAOYSA-N
MW358.51 g/mol
LogP3.74
Rot. Bonds6

About ethyl 2-(N-(5-phenyl-3,4-dihydrodithiol-1-ium-3-yl)anilino)acetate

ethyl 2-(N-(5-phenyl-3,4-dihydrodithiol-1-ium-3-yl)anilino)acetate (PubChem CID 135049936) has the molecular formula C19H20NO2S2+ and a molecular weight of 358.51 g/mol. Its IUPAC name is ethyl 2-(N-(5-phenyl-3,4-dihydrodithiol-1-ium-3-yl)anilino)acetate.

Molecular Properties

Compound Nameethyl 2-(N-(5-phenyl-3,4-dihydrodithiol-1-ium-3-yl)anilino)acetate
PubChem CID135049936
Molecular FormulaC19H20NO2S2+
Molecular Weight358.51 g/mol
Exact Mass358.09
IUPAC Nameethyl 2-(N-(5-phenyl-3,4-dihydrodithiol-1-ium-3-yl)anilino)acetate
SMILESCCOC(=O)CN(c1ccccc1)C1CC(c2ccccc2)=[S+]S1
InChIInChI=1S/C19H20NO2S2/c1-2-22-19(21)14-20(16-11-7-4-8-12-16)18-13-17(23-24-18)15-9-5-3-6-10-15/h3-12,18H,2,13-14H2,1H3/q+1
InChIKeyFWFLUCOKUALKMT-UHFFFAOYSA-N
XLogP3.74
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'disulphide', '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-(N-(5-phenyl-3,4-dihydrodithiol-1-ium-3-yl)anilino)acetate?
The IUPAC name of ethyl 2-(N-(5-phenyl-3,4-dihydrodithiol-1-ium-3-yl)anilino)acetate (CID 135049936) is ethyl 2-(N-(5-phenyl-3,4-dihydrodithiol-1-ium-3-yl)anilino)acetate.
What is the SMILES notation for ethyl 2-(N-(5-phenyl-3,4-dihydrodithiol-1-ium-3-yl)anilino)acetate?
The canonical SMILES for ethyl 2-(N-(5-phenyl-3,4-dihydrodithiol-1-ium-3-yl)anilino)acetate is CCOC(=O)CN(c1ccccc1)C1CC(c2ccccc2)=[S+]S1.
What is the InChIKey of ethyl 2-(N-(5-phenyl-3,4-dihydrodithiol-1-ium-3-yl)anilino)acetate?
The InChIKey is FWFLUCOKUALKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20NO2S2/c1-2-22-19(21)14-20(16-11-7-4-8-12-16)18-13-17(23-24-18)15-9-5-3-6-10-15/h3-12,18H,2,13-14H2,1H3/q+1.
What are the key properties of ethyl 2-(N-(5-phenyl-3,4-dihydrodithiol-1-ium-3-yl)anilino)acetate?
ethyl 2-(N-(5-phenyl-3,4-dihydrodithiol-1-ium-3-yl)anilino)acetate has a molecular weight of 358.51 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(N-(5-phenyl-3,4-dihydrodithiol-1-ium-3-yl)anilino)acetate is sourced from PubChem (CID 135049936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).