tert-butyl 2-[3-methyl-4-(thiolan-1-ium-1-yl)phenoxy]acetate

C17H25O3S+ — CID 59080181

IUPACtert-butyl 2-[3-methyl-4-(thiolan-1-ium-1-yl)phenoxy]acetate
SMILESCc1cc(OCC(=O)OC(C)(C)C)ccc1[S+]1CCCC1
InChIInChI=1S/C17H25O3S/c1-13-11-14(19-12-16(18)20-17(2,3)4)7-8-15(13)21-9-5-6-10-21/h7-8,11H,5-6,9-10,12H2,1-4H3/q+1
InChIKeyQCBGKZDXPHTWGX-UHFFFAOYSA-N
MW309.45 g/mol
LogP3.49
Rot. Bonds4

About tert-butyl 2-[3-methyl-4-(thiolan-1-ium-1-yl)phenoxy]acetate

tert-butyl 2-[3-methyl-4-(thiolan-1-ium-1-yl)phenoxy]acetate (PubChem CID 59080181) has the molecular formula C17H25O3S+ and a molecular weight of 309.45 g/mol. Its IUPAC name is tert-butyl 2-[3-methyl-4-(thiolan-1-ium-1-yl)phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-methyl-4-(thiolan-1-ium-1-yl)phenoxy]acetate
PubChem CID59080181
Molecular FormulaC17H25O3S+
Molecular Weight309.45 g/mol
Exact Mass309.15
IUPAC Nametert-butyl 2-[3-methyl-4-(thiolan-1-ium-1-yl)phenoxy]acetate
SMILESCc1cc(OCC(=O)OC(C)(C)C)ccc1[S+]1CCCC1
InChIInChI=1S/C17H25O3S/c1-13-11-14(19-12-16(18)20-17(2,3)4)7-8-15(13)21-9-5-6-10-21/h7-8,11H,5-6,9-10,12H2,1-4H3/q+1
InChIKeyQCBGKZDXPHTWGX-UHFFFAOYSA-N
XLogP3.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[4-(thiolan-1-ium-1-yl)phenoxy]acetate
CID 59080183
tert-butyl 2-[4-(thian-1-ium-1-yl)phenoxy]acetate
CID 59080202
tert-butyl 2-[4-[1,1-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]ethyl]phenoxy]acetate
CID 23023013
tert-butyl 2-(4-prop-1-en-2-ylphenoxy)acetate
CID 21185662
tert-butyl 2-(3-bromo-4-chlorophenoxy)acetate
CID 142585779
bis(4-tert-butylphenyl)iodanium;bis(4-methoxyphenyl)iodanium;(4-tert-butylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]iodanium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium
CID 167667476
tert-butyl 2-[3-hydroxy-4-(4-methylbenzoyl)phenoxy]acetate
CID 166860175
tert-butyl 2-(4-formylphenoxy)acetate
CID 639902
tert-butyl 2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetate
CID 883280
tert-butyl 2-(4-benzoyl-3-hydroxyphenoxy)acetate
CID 146550205
diphenyl-[2,4,6-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium
CID 22057125
tert-butyl 2-[3-amino-4-(methylamino)phenoxy]acetate
CID 171627438

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-methyl-4-(thiolan-1-ium-1-yl)phenoxy]acetate?
The IUPAC name of tert-butyl 2-[3-methyl-4-(thiolan-1-ium-1-yl)phenoxy]acetate (CID 59080181) is tert-butyl 2-[3-methyl-4-(thiolan-1-ium-1-yl)phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[3-methyl-4-(thiolan-1-ium-1-yl)phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[3-methyl-4-(thiolan-1-ium-1-yl)phenoxy]acetate is Cc1cc(OCC(=O)OC(C)(C)C)ccc1[S+]1CCCC1.
What is the InChIKey of tert-butyl 2-[3-methyl-4-(thiolan-1-ium-1-yl)phenoxy]acetate?
The InChIKey is QCBGKZDXPHTWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25O3S/c1-13-11-14(19-12-16(18)20-17(2,3)4)7-8-15(13)21-9-5-6-10-21/h7-8,11H,5-6,9-10,12H2,1-4H3/q+1.
What are the key properties of tert-butyl 2-[3-methyl-4-(thiolan-1-ium-1-yl)phenoxy]acetate?
tert-butyl 2-[3-methyl-4-(thiolan-1-ium-1-yl)phenoxy]acetate has a molecular weight of 309.45 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-methyl-4-(thiolan-1-ium-1-yl)phenoxy]acetate is sourced from PubChem (CID 59080181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).