5-methoxy-4-methyl-2-thianthren-5-ium-5-ylbenzoate

C21H16O3S2 — CID 155641934

IUPAC5-methoxy-4-methyl-2-thianthren-5-ium-5-ylbenzoate
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
InChIKeyGWCYWYOKGCJJFT-UHFFFAOYSA-N
MW380.49 g/mol
LogP3.93
Rot. Bonds3

About 5-methoxy-4-methyl-2-thianthren-5-ium-5-ylbenzoate

5-methoxy-4-methyl-2-thianthren-5-ium-5-ylbenzoate (PubChem CID 155641934) has the molecular formula C21H16O3S2 and a molecular weight of 380.49 g/mol. Its IUPAC name is 5-methoxy-4-methyl-2-thianthren-5-ium-5-ylbenzoate.

Molecular Properties

Compound Name5-methoxy-4-methyl-2-thianthren-5-ium-5-ylbenzoate
PubChem CID155641934
Molecular FormulaC21H16O3S2
Molecular Weight380.49 g/mol
Exact Mass380.05
IUPAC Name5-methoxy-4-methyl-2-thianthren-5-ium-5-ylbenzoate
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
InChIKeyGWCYWYOKGCJJFT-UHFFFAOYSA-N
XLogP3.93
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 617984
4H-1-Benzothiopyran-4-one, 2,3-dihydro-6-methoxy-3-((4-methoxyphenyl)methylene)-, (Z)-
CID 6449201
4H-1-Benzothiopyran-4-one, 6-methoxy-2-phenyl-
CID 100772
2-(Benzyloxy)-9H-thioxanthen-9-one
CID 71356248
Methyl-2-methoxybenzoate-derived thianthrenium salt
CID 138961670
2,7-Dimethoxy-9H-thioxanthen-9-one
CID 139757107
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
2,2,2-Trifluoroethyl 5-methoxy-2-phenoxathiin-10-ium-10-ylbenzoate
CID 164746363
methyl 2-[2-methoxy-5-(9-oxo-1H-thioxanthen-10-ium-1-ylium-10-yl)phenyl]acetate;trifluoromethanesulfonate
CID 172762731
3-methyl-9-oxo-9H-thioxanthen-2-yl acetate
CID 2835756
2-Benzylsulfanyl-5-methoxy-4-methylbenzaldehyde
CID 13585048

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-4-methyl-2-thianthren-5-ium-5-ylbenzoate?
The IUPAC name of 5-methoxy-4-methyl-2-thianthren-5-ium-5-ylbenzoate (CID 155641934) is 5-methoxy-4-methyl-2-thianthren-5-ium-5-ylbenzoate.
What is the SMILES notation for 5-methoxy-4-methyl-2-thianthren-5-ium-5-ylbenzoate?
The canonical SMILES for 5-methoxy-4-methyl-2-thianthren-5-ium-5-ylbenzoate is COc1cc(C(=O)[O-])c([S+]2c3ccccc3Sc3ccccc32)cc1C.
What is the InChIKey of 5-methoxy-4-methyl-2-thianthren-5-ium-5-ylbenzoate?
The InChIKey is GWCYWYOKGCJJFT-UHFFFAOYSA-N. 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.
What are the key properties of 5-methoxy-4-methyl-2-thianthren-5-ium-5-ylbenzoate?
5-methoxy-4-methyl-2-thianthren-5-ium-5-ylbenzoate has a molecular weight of 380.49 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-4-methyl-2-thianthren-5-ium-5-ylbenzoate is sourced from PubChem (CID 155641934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).