2-methoxyethyl 2-[9-oxo-10-(4-phenylphenyl)thioxanthen-10-ium-2-yl]oxyacetate

C30H25O5S+ — CID 21049370

IUPAC2-methoxyethyl 2-[9-oxo-10-(4-phenylphenyl)thioxanthen-10-ium-2-yl]oxyacetate
SMILESCOCCOC(=O)COc1ccc2c(c1)c(=O)c1ccccc1[s+]2-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C30H25O5S/c1-33-17-18-34-29(31)20-35-23-13-16-28-26(19-23)30(32)25-9-5-6-10-27(25)36(28)24-14-11-22(12-15-24)21-7-3-2-4-8-21/h2-16,19H,17-18,20H2,1H3/q+1
InChIKeyMGVZWHMTAIZBOQ-UHFFFAOYSA-N
MW497.59 g/mol
LogP6.33
Rot. Bonds8

About 2-methoxyethyl 2-[9-oxo-10-(4-phenylphenyl)thioxanthen-10-ium-2-yl]oxyacetate

2-methoxyethyl 2-[9-oxo-10-(4-phenylphenyl)thioxanthen-10-ium-2-yl]oxyacetate (PubChem CID 21049370) has the molecular formula C30H25O5S+ and a molecular weight of 497.59 g/mol. Its IUPAC name is 2-methoxyethyl 2-[9-oxo-10-(4-phenylphenyl)thioxanthen-10-ium-2-yl]oxyacetate.

Molecular Properties

Compound Name2-methoxyethyl 2-[9-oxo-10-(4-phenylphenyl)thioxanthen-10-ium-2-yl]oxyacetate
PubChem CID21049370
Molecular FormulaC30H25O5S+
Molecular Weight497.59 g/mol
Exact Mass497.14
IUPAC Name2-methoxyethyl 2-[9-oxo-10-(4-phenylphenyl)thioxanthen-10-ium-2-yl]oxyacetate
SMILESCOCCOC(=O)COc1ccc2c(c1)c(=O)c1ccccc1[s+]2-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C30H25O5S/c1-33-17-18-34-29(31)20-35-23-13-16-28-26(19-23)30(32)25-9-5-6-10-27(25)36(28)24-14-11-22(12-15-24)21-7-3-2-4-8-21/h2-16,19H,17-18,20H2,1H3/q+1
InChIKeyMGVZWHMTAIZBOQ-UHFFFAOYSA-N
XLogP6.33
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.59
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-Methoxyethyl 2-(9,10,10-trioxothioxanthen-2-yl)oxyacetate
CID 10571555
2-(Carboxymethoxy)thioxanthone
CID 3019853
2-[(Oxiran-2-YL)methoxy]-9H-thioxanthen-9-one
CID 16756917
4-[2-(9-Oxothioxanthen-2-yl)oxyacetyl]oxybutyl 2-(9-oxothioxanthen-2-yl)oxyacetate
CID 59660048
2-Acetoxy-thioxanthone
CID 68559416
2-(Benzyloxy)-9H-thioxanthen-9-one
CID 71356248
2-Isopropoxythioxanthone
CID 85759175
Propan-2-yl 2-methyl-2-[4-[4-(4-methylphenyl)sulfanylbenzoyl]phenoxy]propanoate
CID 137364514
Propan-2-yl 2-[4-[4-(4-methoxyphenyl)sulfanylbenzoyl]phenoxy]-2-methylpropanoate
CID 137364516
Ethyl 2-[4-[2-acetyl-4-(trifluoromethyl)phenyl]sulfanylphenoxy]propanoate
CID 20382464
(1-fluoro-9-oxo-9H-thioxanthen-4-yloxy)-acetic acid
CID 67286258
acrylic acid 2-acryloyloxy-3-(1-fluoro-9-oxo-9H-thioxanthen-4-yloxy)-propyl ester
CID 67472849

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2-[9-oxo-10-(4-phenylphenyl)thioxanthen-10-ium-2-yl]oxyacetate?
The IUPAC name of 2-methoxyethyl 2-[9-oxo-10-(4-phenylphenyl)thioxanthen-10-ium-2-yl]oxyacetate (CID 21049370) is 2-methoxyethyl 2-[9-oxo-10-(4-phenylphenyl)thioxanthen-10-ium-2-yl]oxyacetate.
What is the SMILES notation for 2-methoxyethyl 2-[9-oxo-10-(4-phenylphenyl)thioxanthen-10-ium-2-yl]oxyacetate?
The canonical SMILES for 2-methoxyethyl 2-[9-oxo-10-(4-phenylphenyl)thioxanthen-10-ium-2-yl]oxyacetate is COCCOC(=O)COc1ccc2c(c1)c(=O)c1ccccc1[s+]2-c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-methoxyethyl 2-[9-oxo-10-(4-phenylphenyl)thioxanthen-10-ium-2-yl]oxyacetate?
The InChIKey is MGVZWHMTAIZBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25O5S/c1-33-17-18-34-29(31)20-35-23-13-16-28-26(19-23)30(32)25-9-5-6-10-27(25)36(28)24-14-11-22(12-15-24)21-7-3-2-4-8-21/h2-16,19H,17-18,20H2,1H3/q+1.
What are the key properties of 2-methoxyethyl 2-[9-oxo-10-(4-phenylphenyl)thioxanthen-10-ium-2-yl]oxyacetate?
2-methoxyethyl 2-[9-oxo-10-(4-phenylphenyl)thioxanthen-10-ium-2-yl]oxyacetate has a molecular weight of 497.59 g/mol, XLogP of 6.33, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 2-[9-oxo-10-(4-phenylphenyl)thioxanthen-10-ium-2-yl]oxyacetate is sourced from PubChem (CID 21049370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).