(2,6-dimethyl-4-phenoxathiin-10-ium-10-ylphenyl) 2-methylprop-2-enoate

C24H21O3S+ — CID 147497962

IUPAC(2,6-dimethyl-4-phenoxathiin-10-ium-10-ylphenyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1c(C)cc([S+]2c3ccccc3Oc3ccccc32)cc1C
InChIInChI=1S/C24H21O3S/c1-15(2)24(25)27-23-16(3)13-18(14-17(23)4)28-21-11-7-5-9-19(21)26-20-10-6-8-12-22(20)28/h5-14H,1H2,2-4H3/q+1
InChIKeyFGVTWMPQRVLEPK-UHFFFAOYSA-N
MW389.50 g/mol
LogP5.99
Rot. Bonds3

About (2,6-dimethyl-4-phenoxathiin-10-ium-10-ylphenyl) 2-methylprop-2-enoate

(2,6-dimethyl-4-phenoxathiin-10-ium-10-ylphenyl) 2-methylprop-2-enoate (PubChem CID 147497962) has the molecular formula C24H21O3S+ and a molecular weight of 389.50 g/mol. Its IUPAC name is (2,6-dimethyl-4-phenoxathiin-10-ium-10-ylphenyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(2,6-dimethyl-4-phenoxathiin-10-ium-10-ylphenyl) 2-methylprop-2-enoate
PubChem CID147497962
Molecular FormulaC24H21O3S+
Molecular Weight389.50 g/mol
Exact Mass389.12
IUPAC Name(2,6-dimethyl-4-phenoxathiin-10-ium-10-ylphenyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1c(C)cc([S+]2c3ccccc3Oc3ccccc32)cc1C
InChIInChI=1S/C24H21O3S/c1-15(2)24(25)27-23-16(3)13-18(14-17(23)4)28-21-11-7-5-9-19(21)26-20-10-6-8-12-22(20)28/h5-14H,1H2,2-4H3/q+1
InChIKeyFGVTWMPQRVLEPK-UHFFFAOYSA-N
XLogP5.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.50
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,6-dimethyl-4-phenoxathiin-10-ium-10-ylphenyl) 2-methylprop-2-enoate?
The IUPAC name of (2,6-dimethyl-4-phenoxathiin-10-ium-10-ylphenyl) 2-methylprop-2-enoate (CID 147497962) is (2,6-dimethyl-4-phenoxathiin-10-ium-10-ylphenyl) 2-methylprop-2-enoate.
What is the SMILES notation for (2,6-dimethyl-4-phenoxathiin-10-ium-10-ylphenyl) 2-methylprop-2-enoate?
The canonical SMILES for (2,6-dimethyl-4-phenoxathiin-10-ium-10-ylphenyl) 2-methylprop-2-enoate is C=C(C)C(=O)Oc1c(C)cc([S+]2c3ccccc3Oc3ccccc32)cc1C.
What is the InChIKey of (2,6-dimethyl-4-phenoxathiin-10-ium-10-ylphenyl) 2-methylprop-2-enoate?
The InChIKey is FGVTWMPQRVLEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21O3S/c1-15(2)24(25)27-23-16(3)13-18(14-17(23)4)28-21-11-7-5-9-19(21)26-20-10-6-8-12-22(20)28/h5-14H,1H2,2-4H3/q+1.
What are the key properties of (2,6-dimethyl-4-phenoxathiin-10-ium-10-ylphenyl) 2-methylprop-2-enoate?
(2,6-dimethyl-4-phenoxathiin-10-ium-10-ylphenyl) 2-methylprop-2-enoate has a molecular weight of 389.50 g/mol, XLogP of 5.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethyl-4-phenoxathiin-10-ium-10-ylphenyl) 2-methylprop-2-enoate is sourced from PubChem (CID 147497962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).