4-ethoxy-2-(2,2,5,5-tetramethyloxolan-3-yl)sulfanylaniline

C16H25NO2S — CID 114621555

IUPAC4-ethoxy-2-(2,2,5,5-tetramethyloxolan-3-yl)sulfanylaniline
SMILESCCOc1ccc(N)c(SC2CC(C)(C)OC2(C)C)c1
InChIInChI=1S/C16H25NO2S/c1-6-18-11-7-8-12(17)13(9-11)20-14-10-15(2,3)19-16(14,4)5/h7-9,14H,6,10,17H2,1-5H3
InChIKeyYEYZYTMVVMBGKX-UHFFFAOYSA-N
MW295.45 g/mol
LogP4.11
Rot. Bonds4

About 4-ethoxy-2-(2,2,5,5-tetramethyloxolan-3-yl)sulfanylaniline

4-ethoxy-2-(2,2,5,5-tetramethyloxolan-3-yl)sulfanylaniline (PubChem CID 114621555) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is 4-ethoxy-2-(2,2,5,5-tetramethyloxolan-3-yl)sulfanylaniline.

Molecular Properties

Compound Name4-ethoxy-2-(2,2,5,5-tetramethyloxolan-3-yl)sulfanylaniline
PubChem CID114621555
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC Name4-ethoxy-2-(2,2,5,5-tetramethyloxolan-3-yl)sulfanylaniline
SMILESCCOc1ccc(N)c(SC2CC(C)(C)OC2(C)C)c1
InChIInChI=1S/C16H25NO2S/c1-6-18-11-7-8-12(17)13(9-11)20-14-10-15(2,3)19-16(14,4)5/h7-9,14H,6,10,17H2,1-5H3
InChIKeyYEYZYTMVVMBGKX-UHFFFAOYSA-N
XLogP4.11
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-2-(2,2,5,5-tetramethyloxolan-3-yl)sulfanylaniline?
The IUPAC name of 4-ethoxy-2-(2,2,5,5-tetramethyloxolan-3-yl)sulfanylaniline (CID 114621555) is 4-ethoxy-2-(2,2,5,5-tetramethyloxolan-3-yl)sulfanylaniline.
What is the SMILES notation for 4-ethoxy-2-(2,2,5,5-tetramethyloxolan-3-yl)sulfanylaniline?
The canonical SMILES for 4-ethoxy-2-(2,2,5,5-tetramethyloxolan-3-yl)sulfanylaniline is CCOc1ccc(N)c(SC2CC(C)(C)OC2(C)C)c1.
What is the InChIKey of 4-ethoxy-2-(2,2,5,5-tetramethyloxolan-3-yl)sulfanylaniline?
The InChIKey is YEYZYTMVVMBGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2S/c1-6-18-11-7-8-12(17)13(9-11)20-14-10-15(2,3)19-16(14,4)5/h7-9,14H,6,10,17H2,1-5H3.
What are the key properties of 4-ethoxy-2-(2,2,5,5-tetramethyloxolan-3-yl)sulfanylaniline?
4-ethoxy-2-(2,2,5,5-tetramethyloxolan-3-yl)sulfanylaniline has a molecular weight of 295.45 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-2-(2,2,5,5-tetramethyloxolan-3-yl)sulfanylaniline is sourced from PubChem (CID 114621555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).