5-methoxy-4-methyl-2-thianthren-5-ium-5-ylbenzoic acid

C21H17O3S2+ — CID 155641933

IUPAC5-methoxy-4-methyl-2-thianthren-5-ium-5-ylbenzoic acid
SMILESCOc1cc(C(=O)O)c([S+]2c3ccccc3Sc3ccccc32)cc1C
InChIInChI=1S/C21H16O3S2/c1-13-11-20(14(21(22)23)12-15(13)24-2)26-18-9-5-3-7-16(18)25-17-8-4-6-10-19(17)26/h3-12H,1-2H3/p+1
InChIKeyGWCYWYOKGCJJFT-UHFFFAOYSA-O
MW381.50 g/mol
LogP5.26
Rot. Bonds3

About 5-methoxy-4-methyl-2-thianthren-5-ium-5-ylbenzoic acid

5-methoxy-4-methyl-2-thianthren-5-ium-5-ylbenzoic acid (PubChem CID 155641933) has the molecular formula C21H17O3S2+ and a molecular weight of 381.50 g/mol. Its IUPAC name is 5-methoxy-4-methyl-2-thianthren-5-ium-5-ylbenzoic acid.

Molecular Properties

Compound Name5-methoxy-4-methyl-2-thianthren-5-ium-5-ylbenzoic acid
PubChem CID155641933
Molecular FormulaC21H17O3S2+
Molecular Weight381.50 g/mol
Exact Mass381.06
IUPAC Name5-methoxy-4-methyl-2-thianthren-5-ium-5-ylbenzoic acid
SMILESCOc1cc(C(=O)O)c([S+]2c3ccccc3Sc3ccccc32)cc1C
InChIInChI=1S/C21H16O3S2/c1-13-11-20(14(21(22)23)12-15(13)24-2)26-18-9-5-3-7-16(18)25-17-8-4-6-10-19(17)26/h3-12H,1-2H3/p+1
InChIKeyGWCYWYOKGCJJFT-UHFFFAOYSA-O
XLogP5.26
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.50
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(Acetyloxymethyl)phenyl]sulfanyl-5-methoxybenzoic acid
CID 2729083
2-(2-Carboxy-4-methoxyphenyl)sulfanyl-5-methoxybenzoic acid
CID 2824888
2-(2-Carboxyphenyl)sulfinyl-5-methoxybenzoic acid
CID 2824903
5-Methoxy-2-phenylsulfanylbenzoic acid
CID 12223945
Methyl-2-methoxybenzoate-derived thianthrenium salt
CID 138961670
4-[1-Fluoro-2-(4,4,7-trimethyl-2,3-dihydrothiochromen-6-yl)prop-1-enyl]-3-methoxybenzoic acid
CID 54168161
2-(2-Carboxy-4-fluorophenylthio)-5-methoxybenzoic acid
CID 62705502
4-[(E)-1-fluoro-2-(4,4,7-trimethyl-2,3-dihydrothiochromen-6-yl)prop-1-enyl]-3-methoxybenzoic acid
CID 70477075
Methyl 3-fluoro-5-[2-(2-methoxyphenyl)acetyl]oxybenzo[b][1]benzothiepine-9-carboxylate
CID 70550095
2-(2,8-Difluorodibenzothiophen-5-ium-5-yl)-5-methoxy-4-methylbenzoic acid
CID 155601812
methyl 2-[2-methoxy-5-(9-oxo-1H-thioxanthen-10-ium-1-ylium-10-yl)phenyl]acetate;trifluoromethanesulfonate
CID 172762731
2-(2-Carboxyphenylthio)-5-methoxybenzoic acid
CID 2824960

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-4-methyl-2-thianthren-5-ium-5-ylbenzoic acid?
The IUPAC name of 5-methoxy-4-methyl-2-thianthren-5-ium-5-ylbenzoic acid (CID 155641933) is 5-methoxy-4-methyl-2-thianthren-5-ium-5-ylbenzoic acid.
What is the SMILES notation for 5-methoxy-4-methyl-2-thianthren-5-ium-5-ylbenzoic acid?
The canonical SMILES for 5-methoxy-4-methyl-2-thianthren-5-ium-5-ylbenzoic acid is COc1cc(C(=O)O)c([S+]2c3ccccc3Sc3ccccc32)cc1C.
What is the InChIKey of 5-methoxy-4-methyl-2-thianthren-5-ium-5-ylbenzoic acid?
The InChIKey is GWCYWYOKGCJJFT-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H16O3S2/c1-13-11-20(14(21(22)23)12-15(13)24-2)26-18-9-5-3-7-16(18)25-17-8-4-6-10-19(17)26/h3-12H,1-2H3/p+1.
What are the key properties of 5-methoxy-4-methyl-2-thianthren-5-ium-5-ylbenzoic acid?
5-methoxy-4-methyl-2-thianthren-5-ium-5-ylbenzoic acid has a molecular weight of 381.50 g/mol, XLogP of 5.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-4-methyl-2-thianthren-5-ium-5-ylbenzoic acid is sourced from PubChem (CID 155641933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).