tert-butyl 2-(4-sulfanylphenyl)acetate

C12H16O2S — CID 58263886

IUPACtert-butyl 2-(4-sulfanylphenyl)acetate
SMILESCC(C)(C)OC(=O)Cc1ccc(S)cc1
InChIInChI=1S/C12H16O2S/c1-12(2,3)14-11(13)8-9-4-6-10(15)7-5-9/h4-7,15H,8H2,1-3H3
InChIKeyVEUUILMSXFZMDR-UHFFFAOYSA-N
MW224.32 g/mol
LogP2.86
Rot. Bonds2

About tert-butyl 2-(4-sulfanylphenyl)acetate

tert-butyl 2-(4-sulfanylphenyl)acetate (PubChem CID 58263886) has the molecular formula C12H16O2S and a molecular weight of 224.32 g/mol. Its IUPAC name is tert-butyl 2-(4-sulfanylphenyl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(4-sulfanylphenyl)acetate
PubChem CID58263886
Molecular FormulaC12H16O2S
Molecular Weight224.32 g/mol
Exact Mass224.09
IUPAC Nametert-butyl 2-(4-sulfanylphenyl)acetate
SMILESCC(C)(C)OC(=O)Cc1ccc(S)cc1
InChIInChI=1S/C12H16O2S/c1-12(2,3)14-11(13)8-9-4-6-10(15)7-5-9/h4-7,15H,8H2,1-3H3
InChIKeyVEUUILMSXFZMDR-UHFFFAOYSA-N
XLogP2.86
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-sulfanylphenyl)acetate?
The IUPAC name of tert-butyl 2-(4-sulfanylphenyl)acetate (CID 58263886) is tert-butyl 2-(4-sulfanylphenyl)acetate.
What is the SMILES notation for tert-butyl 2-(4-sulfanylphenyl)acetate?
The canonical SMILES for tert-butyl 2-(4-sulfanylphenyl)acetate is CC(C)(C)OC(=O)Cc1ccc(S)cc1.
What is the InChIKey of tert-butyl 2-(4-sulfanylphenyl)acetate?
The InChIKey is VEUUILMSXFZMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S/c1-12(2,3)14-11(13)8-9-4-6-10(15)7-5-9/h4-7,15H,8H2,1-3H3.
What are the key properties of tert-butyl 2-(4-sulfanylphenyl)acetate?
tert-butyl 2-(4-sulfanylphenyl)acetate has a molecular weight of 224.32 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-sulfanylphenyl)acetate is sourced from PubChem (CID 58263886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).