2-(3-ethylsulfonylpropylsulfanyl)-4-methylaniline

C12H19NO2S2 — CID 79142395

IUPAC2-(3-ethylsulfonylpropylsulfanyl)-4-methylaniline
SMILESCCS(=O)(=O)CCCSc1cc(C)ccc1N
InChIInChI=1S/C12H19NO2S2/c1-3-17(14,15)8-4-7-16-12-9-10(2)5-6-11(12)13/h5-6,9H,3-4,7-8,13H2,1-2H3
InChIKeyDBPYLSYKUPEBDG-UHFFFAOYSA-N
MW273.42 g/mol
LogP2.49
Rot. Bonds6

About 2-(3-ethylsulfonylpropylsulfanyl)-4-methylaniline

2-(3-ethylsulfonylpropylsulfanyl)-4-methylaniline (PubChem CID 79142395) has the molecular formula C12H19NO2S2 and a molecular weight of 273.42 g/mol. Its IUPAC name is 2-(3-ethylsulfonylpropylsulfanyl)-4-methylaniline.

Molecular Properties

Compound Name2-(3-ethylsulfonylpropylsulfanyl)-4-methylaniline
PubChem CID79142395
Molecular FormulaC12H19NO2S2
Molecular Weight273.42 g/mol
Exact Mass273.09
IUPAC Name2-(3-ethylsulfonylpropylsulfanyl)-4-methylaniline
SMILESCCS(=O)(=O)CCCSc1cc(C)ccc1N
InChIInChI=1S/C12H19NO2S2/c1-3-17(14,15)8-4-7-16-12-9-10(2)5-6-11(12)13/h5-6,9H,3-4,7-8,13H2,1-2H3
InChIKeyDBPYLSYKUPEBDG-UHFFFAOYSA-N
XLogP2.49
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylsulfonylpropylsulfanyl)-4-methylaniline?
The IUPAC name of 2-(3-ethylsulfonylpropylsulfanyl)-4-methylaniline (CID 79142395) is 2-(3-ethylsulfonylpropylsulfanyl)-4-methylaniline.
What is the SMILES notation for 2-(3-ethylsulfonylpropylsulfanyl)-4-methylaniline?
The canonical SMILES for 2-(3-ethylsulfonylpropylsulfanyl)-4-methylaniline is CCS(=O)(=O)CCCSc1cc(C)ccc1N.
What is the InChIKey of 2-(3-ethylsulfonylpropylsulfanyl)-4-methylaniline?
The InChIKey is DBPYLSYKUPEBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S2/c1-3-17(14,15)8-4-7-16-12-9-10(2)5-6-11(12)13/h5-6,9H,3-4,7-8,13H2,1-2H3.
What are the key properties of 2-(3-ethylsulfonylpropylsulfanyl)-4-methylaniline?
2-(3-ethylsulfonylpropylsulfanyl)-4-methylaniline has a molecular weight of 273.42 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylsulfonylpropylsulfanyl)-4-methylaniline is sourced from PubChem (CID 79142395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).