3-(2,2-diethoxyethylsulfanyl)aniline

C12H19NO2S — CID 81093332

IUPAC3-(2,2-diethoxyethylsulfanyl)aniline
SMILESCCOC(CSc1cccc(N)c1)OCC
InChIInChI=1S/C12H19NO2S/c1-3-14-12(15-4-2)9-16-11-7-5-6-10(13)8-11/h5-8,12H,3-4,9,13H2,1-2H3
InChIKeyOTJAWABWNDUBNS-UHFFFAOYSA-N
MW241.36 g/mol
LogP2.76
Rot. Bonds7

About 3-(2,2-diethoxyethylsulfanyl)aniline

3-(2,2-diethoxyethylsulfanyl)aniline (PubChem CID 81093332) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is 3-(2,2-diethoxyethylsulfanyl)aniline.

Molecular Properties

Compound Name3-(2,2-diethoxyethylsulfanyl)aniline
PubChem CID81093332
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Name3-(2,2-diethoxyethylsulfanyl)aniline
SMILESCCOC(CSc1cccc(N)c1)OCC
InChIInChI=1S/C12H19NO2S/c1-3-14-12(15-4-2)9-16-11-7-5-6-10(13)8-11/h5-8,12H,3-4,9,13H2,1-2H3
InChIKeyOTJAWABWNDUBNS-UHFFFAOYSA-N
XLogP2.76
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-diethoxyethylsulfanyl)aniline?
The IUPAC name of 3-(2,2-diethoxyethylsulfanyl)aniline (CID 81093332) is 3-(2,2-diethoxyethylsulfanyl)aniline.
What is the SMILES notation for 3-(2,2-diethoxyethylsulfanyl)aniline?
The canonical SMILES for 3-(2,2-diethoxyethylsulfanyl)aniline is CCOC(CSc1cccc(N)c1)OCC.
What is the InChIKey of 3-(2,2-diethoxyethylsulfanyl)aniline?
The InChIKey is OTJAWABWNDUBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-3-14-12(15-4-2)9-16-11-7-5-6-10(13)8-11/h5-8,12H,3-4,9,13H2,1-2H3.
What are the key properties of 3-(2,2-diethoxyethylsulfanyl)aniline?
3-(2,2-diethoxyethylsulfanyl)aniline has a molecular weight of 241.36 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-diethoxyethylsulfanyl)aniline is sourced from PubChem (CID 81093332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).