2-chloro-4-(2-propoxyethylsulfinyl)aniline

C11H16ClNO2S — CID 106460070

IUPAC2-chloro-4-(2-propoxyethylsulfinyl)aniline
SMILESCCCOCCS(=O)c1ccc(N)c(Cl)c1
InChIInChI=1S/C11H16ClNO2S/c1-2-5-15-6-7-16(14)9-3-4-11(13)10(12)8-9/h3-4,8H,2,5-7,13H2,1H3
InChIKeyAIRQTDRUWOOKJF-UHFFFAOYSA-N
MW261.77 g/mol
LogP2.46
Rot. Bonds6

About 2-chloro-4-(2-propoxyethylsulfinyl)aniline

2-chloro-4-(2-propoxyethylsulfinyl)aniline (PubChem CID 106460070) has the molecular formula C11H16ClNO2S and a molecular weight of 261.77 g/mol. Its IUPAC name is 2-chloro-4-(2-propoxyethylsulfinyl)aniline.

Molecular Properties

Compound Name2-chloro-4-(2-propoxyethylsulfinyl)aniline
PubChem CID106460070
Molecular FormulaC11H16ClNO2S
Molecular Weight261.77 g/mol
Exact Mass261.06
IUPAC Name2-chloro-4-(2-propoxyethylsulfinyl)aniline
SMILESCCCOCCS(=O)c1ccc(N)c(Cl)c1
InChIInChI=1S/C11H16ClNO2S/c1-2-5-15-6-7-16(14)9-3-4-11(13)10(12)8-9/h3-4,8H,2,5-7,13H2,1H3
InChIKeyAIRQTDRUWOOKJF-UHFFFAOYSA-N
XLogP2.46
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.77
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-chloro-4-(2-propoxyethylsulfinyl)aniline?
The IUPAC name of 2-chloro-4-(2-propoxyethylsulfinyl)aniline (CID 106460070) is 2-chloro-4-(2-propoxyethylsulfinyl)aniline.
What is the SMILES notation for 2-chloro-4-(2-propoxyethylsulfinyl)aniline?
The canonical SMILES for 2-chloro-4-(2-propoxyethylsulfinyl)aniline is CCCOCCS(=O)c1ccc(N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-(2-propoxyethylsulfinyl)aniline?
The InChIKey is AIRQTDRUWOOKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO2S/c1-2-5-15-6-7-16(14)9-3-4-11(13)10(12)8-9/h3-4,8H,2,5-7,13H2,1H3.
What are the key properties of 2-chloro-4-(2-propoxyethylsulfinyl)aniline?
2-chloro-4-(2-propoxyethylsulfinyl)aniline has a molecular weight of 261.77 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2-propoxyethylsulfinyl)aniline is sourced from PubChem (CID 106460070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).