3-[(2,6-dichlorophenyl)sulfinylmethyl]-4-ethoxyaniline

C15H15Cl2NO2S — CID 115477582

IUPAC3-[(2,6-dichlorophenyl)sulfinylmethyl]-4-ethoxyaniline
SMILESCCOc1ccc(N)cc1CS(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C15H15Cl2NO2S/c1-2-20-14-7-6-11(18)8-10(14)9-21(19)15-12(16)4-3-5-13(15)17/h3-8H,2,9,18H2,1H3
InChIKeyOZDPQNFEJSJDKX-UHFFFAOYSA-N
MW344.26 g/mol
LogP4.28
Rot. Bonds5

About 3-[(2,6-dichlorophenyl)sulfinylmethyl]-4-ethoxyaniline

3-[(2,6-dichlorophenyl)sulfinylmethyl]-4-ethoxyaniline (PubChem CID 115477582) has the molecular formula C15H15Cl2NO2S and a molecular weight of 344.26 g/mol. Its IUPAC name is 3-[(2,6-dichlorophenyl)sulfinylmethyl]-4-ethoxyaniline.

Molecular Properties

Compound Name3-[(2,6-dichlorophenyl)sulfinylmethyl]-4-ethoxyaniline
PubChem CID115477582
Molecular FormulaC15H15Cl2NO2S
Molecular Weight344.26 g/mol
Exact Mass343.02
IUPAC Name3-[(2,6-dichlorophenyl)sulfinylmethyl]-4-ethoxyaniline
SMILESCCOc1ccc(N)cc1CS(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C15H15Cl2NO2S/c1-2-20-14-7-6-11(18)8-10(14)9-21(19)15-12(16)4-3-5-13(15)17/h3-8H,2,9,18H2,1H3
InChIKeyOZDPQNFEJSJDKX-UHFFFAOYSA-N
XLogP4.28
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.26
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-dichlorophenyl)sulfinylmethyl]-4-ethoxyaniline?
The IUPAC name of 3-[(2,6-dichlorophenyl)sulfinylmethyl]-4-ethoxyaniline (CID 115477582) is 3-[(2,6-dichlorophenyl)sulfinylmethyl]-4-ethoxyaniline.
What is the SMILES notation for 3-[(2,6-dichlorophenyl)sulfinylmethyl]-4-ethoxyaniline?
The canonical SMILES for 3-[(2,6-dichlorophenyl)sulfinylmethyl]-4-ethoxyaniline is CCOc1ccc(N)cc1CS(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of 3-[(2,6-dichlorophenyl)sulfinylmethyl]-4-ethoxyaniline?
The InChIKey is OZDPQNFEJSJDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2NO2S/c1-2-20-14-7-6-11(18)8-10(14)9-21(19)15-12(16)4-3-5-13(15)17/h3-8H,2,9,18H2,1H3.
What are the key properties of 3-[(2,6-dichlorophenyl)sulfinylmethyl]-4-ethoxyaniline?
3-[(2,6-dichlorophenyl)sulfinylmethyl]-4-ethoxyaniline has a molecular weight of 344.26 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dichlorophenyl)sulfinylmethyl]-4-ethoxyaniline is sourced from PubChem (CID 115477582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).