tert-butyl 2-(2,6-dimethyl-4-phenoxathiin-10-ium-10-ylphenoxy)acetate

C26H27O4S+ — CID 140796177

IUPACtert-butyl 2-(2,6-dimethyl-4-phenoxathiin-10-ium-10-ylphenoxy)acetate
SMILESCc1cc([S+]2c3ccccc3Oc3ccccc32)cc(C)c1OCC(=O)OC(C)(C)C
InChIInChI=1S/C26H27O4S/c1-17-14-19(15-18(2)25(17)28-16-24(27)30-26(3,4)5)31-22-12-8-6-10-20(22)29-21-11-7-9-13-23(21)31/h6-15H,16H2,1-5H3/q+1
InChIKeyMHMMUFJIMJLSKP-UHFFFAOYSA-N
MW435.57 g/mol
LogP6.23
Rot. Bonds4

About tert-butyl 2-(2,6-dimethyl-4-phenoxathiin-10-ium-10-ylphenoxy)acetate

tert-butyl 2-(2,6-dimethyl-4-phenoxathiin-10-ium-10-ylphenoxy)acetate (PubChem CID 140796177) has the molecular formula C26H27O4S+ and a molecular weight of 435.57 g/mol. Its IUPAC name is tert-butyl 2-(2,6-dimethyl-4-phenoxathiin-10-ium-10-ylphenoxy)acetate.

Molecular Properties

Compound Nametert-butyl 2-(2,6-dimethyl-4-phenoxathiin-10-ium-10-ylphenoxy)acetate
PubChem CID140796177
Molecular FormulaC26H27O4S+
Molecular Weight435.57 g/mol
Exact Mass435.16
IUPAC Nametert-butyl 2-(2,6-dimethyl-4-phenoxathiin-10-ium-10-ylphenoxy)acetate
SMILESCc1cc([S+]2c3ccccc3Oc3ccccc32)cc(C)c1OCC(=O)OC(C)(C)C
InChIInChI=1S/C26H27O4S/c1-17-14-19(15-18(2)25(17)28-16-24(27)30-26(3,4)5)31-22-12-8-6-10-20(22)29-21-11-7-9-13-23(21)31/h6-15H,16H2,1-5H3/q+1
InChIKeyMHMMUFJIMJLSKP-UHFFFAOYSA-N
XLogP6.23
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.57
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(trifluoromethyl)phenyl]propan-2-yl 2-(2,6-dimethyl-4-phenoxathiin-10-ium-10-ylphenoxy)acetate
CID 169017334
(1-methylcyclopentyl) 2-(2,6-dimethyl-4-phenoxathiin-10-ium-10-ylphenoxy)acetate
CID 156684219
(2,6-dimethyl-4-phenoxathiin-10-ium-10-ylphenyl) 2-methylprop-2-enoate
CID 147497962
tert-butyl 2-[[2-[3,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-20-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-6-yl]oxy]acetate
CID 156544923
dimethyl-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]naphthalen-1-yl]sulfanium;[3,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-dimethylsulfanium
CID 158548261
tert-butyl (4-phenoxathiin-10-ium-10-ylphenyl) carbonate
CID 164717697
tert-butyl 2-[4-(9,10-diphenylanthracen-1-yl)-2,6-dimethylphenoxy]acetate
CID 150001889
2-methylpent-3-yn-2-yl 2-(2,6-dimethyl-4-thiophen-1-ium-1-ylphenoxy)acetate
CID 169051422
tert-butyl 2-[4-formyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenoxy]acetate
CID 19085805
(3-phenoxathiin-10-ium-10-ylphenyl) 2-bromo-2-methylpropanoate
CID 156683926
[4-[2-(3-ethylpentan-3-yloxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium
CID 58481029
2-[4-(trifluoromethyl)phenyl]propan-2-yl 2-[2,6-dimethyl-4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate
CID 169017887

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2,6-dimethyl-4-phenoxathiin-10-ium-10-ylphenoxy)acetate?
The IUPAC name of tert-butyl 2-(2,6-dimethyl-4-phenoxathiin-10-ium-10-ylphenoxy)acetate (CID 140796177) is tert-butyl 2-(2,6-dimethyl-4-phenoxathiin-10-ium-10-ylphenoxy)acetate.
What is the SMILES notation for tert-butyl 2-(2,6-dimethyl-4-phenoxathiin-10-ium-10-ylphenoxy)acetate?
The canonical SMILES for tert-butyl 2-(2,6-dimethyl-4-phenoxathiin-10-ium-10-ylphenoxy)acetate is Cc1cc([S+]2c3ccccc3Oc3ccccc32)cc(C)c1OCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(2,6-dimethyl-4-phenoxathiin-10-ium-10-ylphenoxy)acetate?
The InChIKey is MHMMUFJIMJLSKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27O4S/c1-17-14-19(15-18(2)25(17)28-16-24(27)30-26(3,4)5)31-22-12-8-6-10-20(22)29-21-11-7-9-13-23(21)31/h6-15H,16H2,1-5H3/q+1.
What are the key properties of tert-butyl 2-(2,6-dimethyl-4-phenoxathiin-10-ium-10-ylphenoxy)acetate?
tert-butyl 2-(2,6-dimethyl-4-phenoxathiin-10-ium-10-ylphenoxy)acetate has a molecular weight of 435.57 g/mol, XLogP of 6.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2,6-dimethyl-4-phenoxathiin-10-ium-10-ylphenoxy)acetate is sourced from PubChem (CID 140796177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).