tert-butyl 2-[4-(thian-1-ium-1-yl)phenoxy]acetate

C17H25O3S+ — CID 59080202

IUPACtert-butyl 2-[4-(thian-1-ium-1-yl)phenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1ccc([S+]2CCCCC2)cc1
InChIInChI=1S/C17H25O3S/c1-17(2,3)20-16(18)13-19-14-7-9-15(10-8-14)21-11-5-4-6-12-21/h7-10H,4-6,11-13H2,1-3H3/q+1
InChIKeyYFBZSQZNJDQCNA-UHFFFAOYSA-N
MW309.45 g/mol
LogP3.57
Rot. Bonds4

About tert-butyl 2-[4-(thian-1-ium-1-yl)phenoxy]acetate

tert-butyl 2-[4-(thian-1-ium-1-yl)phenoxy]acetate (PubChem CID 59080202) has the molecular formula C17H25O3S+ and a molecular weight of 309.45 g/mol. Its IUPAC name is tert-butyl 2-[4-(thian-1-ium-1-yl)phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-(thian-1-ium-1-yl)phenoxy]acetate
PubChem CID59080202
Molecular FormulaC17H25O3S+
Molecular Weight309.45 g/mol
Exact Mass309.15
IUPAC Nametert-butyl 2-[4-(thian-1-ium-1-yl)phenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1ccc([S+]2CCCCC2)cc1
InChIInChI=1S/C17H25O3S/c1-17(2,3)20-16(18)13-19-14-7-9-15(10-8-14)21-11-5-4-6-12-21/h7-10H,4-6,11-13H2,1-3H3/q+1
InChIKeyYFBZSQZNJDQCNA-UHFFFAOYSA-N
XLogP3.57
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 ≤ 53.57
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-[3-methyl-4-(thiolan-1-ium-1-yl)phenoxy]acetate
CID 59080181
2-naphthalen-1-ylpropan-2-yl 2-[4-(thiolan-1-ium-1-yl)phenoxy]acetate
CID 169017903
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-(4-fluorophenoxy)phenoxy]acetate
CID 163740142
tert-butyl 2-(4-prop-1-en-2-ylphenoxy)acetate
CID 21185662
(2-methyl-2-adamantyl) 2-[4-(thian-1-ium-1-yl)phenoxy]acetate
CID 153282788
tert-butyl 2-(4-formylphenoxy)acetate
CID 639902
(2-methyl-2-adamantyl) 2-[4-(thiolan-1-ium-1-yl)phenoxy]acetate
CID 153282769
bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium
CID 18945723
tert-butyl 2-(4-ethenylphenoxy)acetate
CID 18762166
tert-butyl 2-[4-(2-aminoethyl)phenoxy]acetate
CID 14775456

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(thian-1-ium-1-yl)phenoxy]acetate?
The IUPAC name of tert-butyl 2-[4-(thian-1-ium-1-yl)phenoxy]acetate (CID 59080202) is tert-butyl 2-[4-(thian-1-ium-1-yl)phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[4-(thian-1-ium-1-yl)phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[4-(thian-1-ium-1-yl)phenoxy]acetate is CC(C)(C)OC(=O)COc1ccc([S+]2CCCCC2)cc1.
What is the InChIKey of tert-butyl 2-[4-(thian-1-ium-1-yl)phenoxy]acetate?
The InChIKey is YFBZSQZNJDQCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25O3S/c1-17(2,3)20-16(18)13-19-14-7-9-15(10-8-14)21-11-5-4-6-12-21/h7-10H,4-6,11-13H2,1-3H3/q+1.
What are the key properties of tert-butyl 2-[4-(thian-1-ium-1-yl)phenoxy]acetate?
tert-butyl 2-[4-(thian-1-ium-1-yl)phenoxy]acetate has a molecular weight of 309.45 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(thian-1-ium-1-yl)phenoxy]acetate is sourced from PubChem (CID 59080202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).