2-(2-butoxyethylsulfanyl)-4-chloroaniline

C12H18ClNOS — CID 79528406

IUPAC2-(2-butoxyethylsulfanyl)-4-chloroaniline
SMILESCCCCOCCSc1cc(Cl)ccc1N
InChIInChI=1S/C12H18ClNOS/c1-2-3-6-15-7-8-16-12-9-10(13)4-5-11(12)14/h4-5,9H,2-3,6-8,14H2,1H3
InChIKeyAZDFOSOOEKJIQX-UHFFFAOYSA-N
MW259.80 g/mol
LogP3.83
Rot. Bonds7

About 2-(2-butoxyethylsulfanyl)-4-chloroaniline

2-(2-butoxyethylsulfanyl)-4-chloroaniline (PubChem CID 79528406) has the molecular formula C12H18ClNOS and a molecular weight of 259.80 g/mol. Its IUPAC name is 2-(2-butoxyethylsulfanyl)-4-chloroaniline.

Molecular Properties

Compound Name2-(2-butoxyethylsulfanyl)-4-chloroaniline
PubChem CID79528406
Molecular FormulaC12H18ClNOS
Molecular Weight259.80 g/mol
Exact Mass259.08
IUPAC Name2-(2-butoxyethylsulfanyl)-4-chloroaniline
SMILESCCCCOCCSc1cc(Cl)ccc1N
InChIInChI=1S/C12H18ClNOS/c1-2-3-6-15-7-8-16-12-9-10(13)4-5-11(12)14/h4-5,9H,2-3,6-8,14H2,1H3
InChIKeyAZDFOSOOEKJIQX-UHFFFAOYSA-N
XLogP3.83
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.80
LogP ≤ 53.83
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-(2-butoxyethylsulfanyl)-4-chloroaniline?
The IUPAC name of 2-(2-butoxyethylsulfanyl)-4-chloroaniline (CID 79528406) is 2-(2-butoxyethylsulfanyl)-4-chloroaniline.
What is the SMILES notation for 2-(2-butoxyethylsulfanyl)-4-chloroaniline?
The canonical SMILES for 2-(2-butoxyethylsulfanyl)-4-chloroaniline is CCCCOCCSc1cc(Cl)ccc1N.
What is the InChIKey of 2-(2-butoxyethylsulfanyl)-4-chloroaniline?
The InChIKey is AZDFOSOOEKJIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNOS/c1-2-3-6-15-7-8-16-12-9-10(13)4-5-11(12)14/h4-5,9H,2-3,6-8,14H2,1H3.
What are the key properties of 2-(2-butoxyethylsulfanyl)-4-chloroaniline?
2-(2-butoxyethylsulfanyl)-4-chloroaniline has a molecular weight of 259.80 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butoxyethylsulfanyl)-4-chloroaniline is sourced from PubChem (CID 79528406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).