(2,3-dimethylphenyl)-(4-methoxyphenyl)-phenylsulfanium

C21H21OS+ — CID 151044563

IUPAC(2,3-dimethylphenyl)-(4-methoxyphenyl)-phenylsulfanium
SMILESCOc1ccc([S+](c2ccccc2)c2cccc(C)c2C)cc1
InChIInChI=1S/C21H21OS/c1-16-8-7-11-21(17(16)2)23(19-9-5-4-6-10-19)20-14-12-18(22-3)13-15-20/h4-15H,1-3H3/q+1
InChIKeyMCUKUWUAJUPNBW-UHFFFAOYSA-N
MW321.47 g/mol
LogP5.41
Rot. Bonds4

About (2,3-dimethylphenyl)-(4-methoxyphenyl)-phenylsulfanium

(2,3-dimethylphenyl)-(4-methoxyphenyl)-phenylsulfanium (PubChem CID 151044563) has the molecular formula C21H21OS+ and a molecular weight of 321.47 g/mol. Its IUPAC name is (2,3-dimethylphenyl)-(4-methoxyphenyl)-phenylsulfanium.

Molecular Properties

Compound Name(2,3-dimethylphenyl)-(4-methoxyphenyl)-phenylsulfanium
PubChem CID151044563
Molecular FormulaC21H21OS+
Molecular Weight321.47 g/mol
Exact Mass321.13
IUPAC Name(2,3-dimethylphenyl)-(4-methoxyphenyl)-phenylsulfanium
SMILESCOc1ccc([S+](c2ccccc2)c2cccc(C)c2C)cc1
InChIInChI=1S/C21H21OS/c1-16-8-7-11-21(17(16)2)23(19-9-5-4-6-10-19)20-14-12-18(22-3)13-15-20/h4-15H,1-3H3/q+1
InChIKeyMCUKUWUAJUPNBW-UHFFFAOYSA-N
XLogP5.41
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.47
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

bis(4-methoxyphenyl)-(2-phenoxyphenyl)sulfanium
CID 132571477
anthracen-1-yl-(4-methoxyphenyl)-(4-methylphenyl)sulfanium
CID 158237615
(4-methoxynaphthalen-1-yl)-bis(4-methoxyphenyl)sulfanium
CID 58908090
(4-fluorophenyl)-(2-methylphenyl)-phenylsulfanium
CID 59733796
hexakis(fluoro-dioxido-oxo-λ5-phosphane);dodecakis((4-methoxyphenyl)-diphenylsulfanium)
CID 173331709
hexafluoroarsenic(1-);(2-methylphenyl)-diphenylsulfanium
CID 23133107
ethyl-(4-methoxyphenyl)-phenylsulfanium
CID 154467507
bis(2,6-dimethylphenyl)-phenylsulfanium
CID 22057384
bis(4-methoxyphenyl)-phenylsulfanium;2,2,2-trifluoroacetate
CID 172778932
anisole;2-methylphenol
CID 159950071
bis(4-methylphenyl)-phenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;tetrakis(trifluoromethanesulfonate);tris(4-methylphenyl)sulfanium
CID 159993942
methane;(4-methoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate;bis(triphenylsulfanium)
CID 159553561

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethylphenyl)-(4-methoxyphenyl)-phenylsulfanium?
The IUPAC name of (2,3-dimethylphenyl)-(4-methoxyphenyl)-phenylsulfanium (CID 151044563) is (2,3-dimethylphenyl)-(4-methoxyphenyl)-phenylsulfanium.
What is the SMILES notation for (2,3-dimethylphenyl)-(4-methoxyphenyl)-phenylsulfanium?
The canonical SMILES for (2,3-dimethylphenyl)-(4-methoxyphenyl)-phenylsulfanium is COc1ccc([S+](c2ccccc2)c2cccc(C)c2C)cc1.
What is the InChIKey of (2,3-dimethylphenyl)-(4-methoxyphenyl)-phenylsulfanium?
The InChIKey is MCUKUWUAJUPNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21OS/c1-16-8-7-11-21(17(16)2)23(19-9-5-4-6-10-19)20-14-12-18(22-3)13-15-20/h4-15H,1-3H3/q+1.
What are the key properties of (2,3-dimethylphenyl)-(4-methoxyphenyl)-phenylsulfanium?
(2,3-dimethylphenyl)-(4-methoxyphenyl)-phenylsulfanium has a molecular weight of 321.47 g/mol, XLogP of 5.41, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethylphenyl)-(4-methoxyphenyl)-phenylsulfanium is sourced from PubChem (CID 151044563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).