methyl 4-(3-methylbut-2-enoxy)-3-thianthren-5-ium-5-ylbenzoate

C25H23O3S2+ — CID 138961715

IUPACmethyl 4-(3-methylbut-2-enoxy)-3-thianthren-5-ium-5-ylbenzoate
SMILESCOC(=O)c1ccc(OCC=C(C)C)c([S+]2c3ccccc3Sc3ccccc32)c1
InChIInChI=1S/C25H23O3S2/c1-17(2)14-15-28-19-13-12-18(25(26)27-3)16-24(19)30-22-10-6-4-8-20(22)29-21-9-5-7-11-23(21)30/h4-14,16H,15H2,1-3H3/q+1
InChIKeySPXQQAYHENZBDH-UHFFFAOYSA-N
MW435.59 g/mol
LogP6.38
Rot. Bonds5

About methyl 4-(3-methylbut-2-enoxy)-3-thianthren-5-ium-5-ylbenzoate

methyl 4-(3-methylbut-2-enoxy)-3-thianthren-5-ium-5-ylbenzoate (PubChem CID 138961715) has the molecular formula C25H23O3S2+ and a molecular weight of 435.59 g/mol. Its IUPAC name is methyl 4-(3-methylbut-2-enoxy)-3-thianthren-5-ium-5-ylbenzoate.

Molecular Properties

Compound Namemethyl 4-(3-methylbut-2-enoxy)-3-thianthren-5-ium-5-ylbenzoate
PubChem CID138961715
Molecular FormulaC25H23O3S2+
Molecular Weight435.59 g/mol
Exact Mass435.11
IUPAC Namemethyl 4-(3-methylbut-2-enoxy)-3-thianthren-5-ium-5-ylbenzoate
SMILESCOC(=O)c1ccc(OCC=C(C)C)c([S+]2c3ccccc3Sc3ccccc32)c1
InChIInChI=1S/C25H23O3S2/c1-17(2)14-15-28-19-13-12-18(25(26)27-3)16-24(19)30-22-10-6-4-8-20(22)29-21-9-5-7-11-23(21)30/h4-14,16H,15H2,1-3H3/q+1
InChIKeySPXQQAYHENZBDH-UHFFFAOYSA-N
XLogP6.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.59
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxyphenyl)-4H-3,1-benzoxathiin-4-one
CID 2920736
1-(8-Acetylphenoxathiin-2-yl)ethanone
CID 467587
2-Acetylphenoxathiin
CID 515174
2-Carboxyphenoxathiin-10,10-dioxide
CID 15854266
4-Acetyl-2-(methylthio)phenyl benzoate
CID 13961060
1-(2,3-Dihydro-1,4-benzoxathiin-6-yl)-4-phenylbutane-1,4-dione
CID 78324154
1-Phenoxathiin-2-ylpropan-1-one
CID 515179
2-Formylphenoxathin
CID 615047
Dimethyl-(2-oxo-2-phenoxathiin-2-yl-ethyl)sulfonium
CID 392080
1-Phenoxathiin-2-yl-2-(thiolan-1-ium-1-yl)ethanone bromide
CID 176443608
2-Phenoxathiincarboxylic acid
CID 820062
Phenoxathiine-2,8-dicarboxylic acid
CID 20327733

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-methylbut-2-enoxy)-3-thianthren-5-ium-5-ylbenzoate?
The IUPAC name of methyl 4-(3-methylbut-2-enoxy)-3-thianthren-5-ium-5-ylbenzoate (CID 138961715) is methyl 4-(3-methylbut-2-enoxy)-3-thianthren-5-ium-5-ylbenzoate.
What is the SMILES notation for methyl 4-(3-methylbut-2-enoxy)-3-thianthren-5-ium-5-ylbenzoate?
The canonical SMILES for methyl 4-(3-methylbut-2-enoxy)-3-thianthren-5-ium-5-ylbenzoate is COC(=O)c1ccc(OCC=C(C)C)c([S+]2c3ccccc3Sc3ccccc32)c1.
What is the InChIKey of methyl 4-(3-methylbut-2-enoxy)-3-thianthren-5-ium-5-ylbenzoate?
The InChIKey is SPXQQAYHENZBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23O3S2/c1-17(2)14-15-28-19-13-12-18(25(26)27-3)16-24(19)30-22-10-6-4-8-20(22)29-21-9-5-7-11-23(21)30/h4-14,16H,15H2,1-3H3/q+1.
What are the key properties of methyl 4-(3-methylbut-2-enoxy)-3-thianthren-5-ium-5-ylbenzoate?
methyl 4-(3-methylbut-2-enoxy)-3-thianthren-5-ium-5-ylbenzoate has a molecular weight of 435.59 g/mol, XLogP of 6.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-methylbut-2-enoxy)-3-thianthren-5-ium-5-ylbenzoate is sourced from PubChem (CID 138961715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).