3-(2,4-dimethoxyphenyl)-5-phenyldithiol-1-ium

C17H15O2S2+ — CID 86183556

IUPAC3-(2,4-dimethoxyphenyl)-5-phenyldithiol-1-ium
SMILESCOc1ccc(-c2cc(-c3ccccc3)[s+]s2)c(OC)c1
InChIInChI=1S/C17H15O2S2/c1-18-13-8-9-14(15(10-13)19-2)17-11-16(20-21-17)12-6-4-3-5-7-12/h3-11H,1-2H3/q+1
InChIKeyZUCIYZRVLDXYAS-UHFFFAOYSA-N
MW315.44 g/mol
LogP5.44
Rot. Bonds4

About 3-(2,4-dimethoxyphenyl)-5-phenyldithiol-1-ium

3-(2,4-dimethoxyphenyl)-5-phenyldithiol-1-ium (PubChem CID 86183556) has the molecular formula C17H15O2S2+ and a molecular weight of 315.44 g/mol. Its IUPAC name is 3-(2,4-dimethoxyphenyl)-5-phenyldithiol-1-ium.

Molecular Properties

Compound Name3-(2,4-dimethoxyphenyl)-5-phenyldithiol-1-ium
PubChem CID86183556
Molecular FormulaC17H15O2S2+
Molecular Weight315.44 g/mol
Exact Mass315.05
IUPAC Name3-(2,4-dimethoxyphenyl)-5-phenyldithiol-1-ium
SMILESCOc1ccc(-c2cc(-c3ccccc3)[s+]s2)c(OC)c1
InChIInChI=1S/C17H15O2S2/c1-18-13-8-9-14(15(10-13)19-2)17-11-16(20-21-17)12-6-4-3-5-7-12/h3-11H,1-2H3/q+1
InChIKeyZUCIYZRVLDXYAS-UHFFFAOYSA-N
XLogP5.44
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.44
LogP ≤ 55.44
H-Bond Donors ≤ 50
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

1-[2-(2,4-dimethoxyphenyl)phenyl]-2,4-dimethoxybenzene
CID 70200625
4,7-bis(2,4-dimethoxyphenyl)-2,9-diphenyl-1,10-phenanthroline
CID 70909545
3-(2,4-dimethoxyphenyl)pyridine
CID 46316965
2-(2,4-dimethoxyphenyl)-4,5-diphenyl-1H-imidazole
CID 1036272
(5-methoxy-2-phenylphenyl)silane
CID 137328723
1,1'-biphenyl;1,4-dimethoxy-2-methylbenzene
CID 159369138
3,8-dimethoxy-5,10-diphenylindeno[2,1-a]indene
CID 101491428
1-(4-bromophenyl)-2,4-dimethoxybenzene
CID 83666366
2-(2,4-dimethoxyphenyl)-4,5-diphenyl-2H-imidazole
CID 173031658
(5-methoxy-2-phenylphenyl) carbamate
CID 121375018
2-methoxy-1-[3-methoxy-4-(3-methoxyphenyl)phenyl]-4-(2-methoxyphenyl)benzene
CID 174295636
4-(2,4-dimethoxyphenyl)-1,2-diphenylimidazole
CID 71614056

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethoxyphenyl)-5-phenyldithiol-1-ium?
The IUPAC name of 3-(2,4-dimethoxyphenyl)-5-phenyldithiol-1-ium (CID 86183556) is 3-(2,4-dimethoxyphenyl)-5-phenyldithiol-1-ium.
What is the SMILES notation for 3-(2,4-dimethoxyphenyl)-5-phenyldithiol-1-ium?
The canonical SMILES for 3-(2,4-dimethoxyphenyl)-5-phenyldithiol-1-ium is COc1ccc(-c2cc(-c3ccccc3)[s+]s2)c(OC)c1.
What is the InChIKey of 3-(2,4-dimethoxyphenyl)-5-phenyldithiol-1-ium?
The InChIKey is ZUCIYZRVLDXYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15O2S2/c1-18-13-8-9-14(15(10-13)19-2)17-11-16(20-21-17)12-6-4-3-5-7-12/h3-11H,1-2H3/q+1.
What are the key properties of 3-(2,4-dimethoxyphenyl)-5-phenyldithiol-1-ium?
3-(2,4-dimethoxyphenyl)-5-phenyldithiol-1-ium has a molecular weight of 315.44 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethoxyphenyl)-5-phenyldithiol-1-ium is sourced from PubChem (CID 86183556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).