4-(4-methoxyphenyl)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-3-phenylthiochromenylium

C31H25O2S+ — CID 136743122

IUPAC4-(4-methoxyphenyl)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-3-phenylthiochromenylium
SMILESCOc1ccc(/C=C/c2[s+]c3ccccc3c(-c3ccc(OC)cc3)c2-c2ccccc2)cc1
InChIInChI=1S/C31H25O2S/c1-32-25-17-12-22(13-18-25)14-21-29-31(23-8-4-3-5-9-23)30(24-15-19-26(33-2)20-16-24)27-10-6-7-11-28(27)34-29/h3-21H,1-2H3/q+1/b21-14+
InChIKeyPOANKAQQXVXHKQ-KGENOOAVSA-N
MW461.61 g/mol
LogP8.70
Rot. Bonds6

About 4-(4-methoxyphenyl)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-3-phenylthiochromenylium

4-(4-methoxyphenyl)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-3-phenylthiochromenylium (PubChem CID 136743122) has the molecular formula C31H25O2S+ and a molecular weight of 461.61 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-3-phenylthiochromenylium.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-3-phenylthiochromenylium
PubChem CID136743122
Molecular FormulaC31H25O2S+
Molecular Weight461.61 g/mol
Exact Mass461.16
IUPAC Name4-(4-methoxyphenyl)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-3-phenylthiochromenylium
SMILESCOc1ccc(/C=C/c2[s+]c3ccccc3c(-c3ccc(OC)cc3)c2-c2ccccc2)cc1
InChIInChI=1S/C31H25O2S/c1-32-25-17-12-22(13-18-25)14-21-29-31(23-8-4-3-5-9-23)30(24-15-19-26(33-2)20-16-24)27-10-6-7-11-28(27)34-29/h3-21H,1-2H3/q+1/b21-14+
InChIKeyPOANKAQQXVXHKQ-KGENOOAVSA-N
XLogP8.70
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.61
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-3-phenylthiochromenylium?
The IUPAC name of 4-(4-methoxyphenyl)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-3-phenylthiochromenylium (CID 136743122) is 4-(4-methoxyphenyl)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-3-phenylthiochromenylium.
What is the SMILES notation for 4-(4-methoxyphenyl)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-3-phenylthiochromenylium?
The canonical SMILES for 4-(4-methoxyphenyl)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-3-phenylthiochromenylium is COc1ccc(/C=C/c2[s+]c3ccccc3c(-c3ccc(OC)cc3)c2-c2ccccc2)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-3-phenylthiochromenylium?
The InChIKey is POANKAQQXVXHKQ-KGENOOAVSA-N. The full InChI is InChI=1S/C31H25O2S/c1-32-25-17-12-22(13-18-25)14-21-29-31(23-8-4-3-5-9-23)30(24-15-19-26(33-2)20-16-24)27-10-6-7-11-28(27)34-29/h3-21H,1-2H3/q+1/b21-14+.
What are the key properties of 4-(4-methoxyphenyl)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-3-phenylthiochromenylium?
4-(4-methoxyphenyl)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-3-phenylthiochromenylium has a molecular weight of 461.61 g/mol, XLogP of 8.70, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-3-phenylthiochromenylium is sourced from PubChem (CID 136743122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).