4-ethoxy-3-(oxetan-3-ylsulfanylmethyl)aniline

C12H17NO2S — CID 79327167

IUPAC4-ethoxy-3-(oxetan-3-ylsulfanylmethyl)aniline
SMILESCCOc1ccc(N)cc1CSC1COC1
InChIInChI=1S/C12H17NO2S/c1-2-15-12-4-3-10(13)5-9(12)8-16-11-6-14-7-11/h3-5,11H,2,6-8,13H2,1H3
InChIKeyTYCMFSIFAWYJCS-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.30
Rot. Bonds5

About 4-ethoxy-3-(oxetan-3-ylsulfanylmethyl)aniline

4-ethoxy-3-(oxetan-3-ylsulfanylmethyl)aniline (PubChem CID 79327167) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 4-ethoxy-3-(oxetan-3-ylsulfanylmethyl)aniline.

Molecular Properties

Compound Name4-ethoxy-3-(oxetan-3-ylsulfanylmethyl)aniline
PubChem CID79327167
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name4-ethoxy-3-(oxetan-3-ylsulfanylmethyl)aniline
SMILESCCOc1ccc(N)cc1CSC1COC1
InChIInChI=1S/C12H17NO2S/c1-2-15-12-4-3-10(13)5-9(12)8-16-11-6-14-7-11/h3-5,11H,2,6-8,13H2,1H3
InChIKeyTYCMFSIFAWYJCS-UHFFFAOYSA-N
XLogP2.30
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.30
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-3-(oxetan-3-ylsulfanylmethyl)aniline?
The IUPAC name of 4-ethoxy-3-(oxetan-3-ylsulfanylmethyl)aniline (CID 79327167) is 4-ethoxy-3-(oxetan-3-ylsulfanylmethyl)aniline.
What is the SMILES notation for 4-ethoxy-3-(oxetan-3-ylsulfanylmethyl)aniline?
The canonical SMILES for 4-ethoxy-3-(oxetan-3-ylsulfanylmethyl)aniline is CCOc1ccc(N)cc1CSC1COC1.
What is the InChIKey of 4-ethoxy-3-(oxetan-3-ylsulfanylmethyl)aniline?
The InChIKey is TYCMFSIFAWYJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-2-15-12-4-3-10(13)5-9(12)8-16-11-6-14-7-11/h3-5,11H,2,6-8,13H2,1H3.
What are the key properties of 4-ethoxy-3-(oxetan-3-ylsulfanylmethyl)aniline?
4-ethoxy-3-(oxetan-3-ylsulfanylmethyl)aniline has a molecular weight of 239.34 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-3-(oxetan-3-ylsulfanylmethyl)aniline is sourced from PubChem (CID 79327167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).