2-(2-butoxyethylsulfanyl)-4-ethoxyaniline

C14H23NO2S — CID 79526708

IUPAC2-(2-butoxyethylsulfanyl)-4-ethoxyaniline
SMILESCCCCOCCSc1cc(OCC)ccc1N
InChIInChI=1S/C14H23NO2S/c1-3-5-8-16-9-10-18-14-11-12(17-4-2)6-7-13(14)15/h6-7,11H,3-5,8-10,15H2,1-2H3
InChIKeyRBVCZVQHNPPMPX-UHFFFAOYSA-N
MW269.41 g/mol
LogP3.58
Rot. Bonds9

About 2-(2-butoxyethylsulfanyl)-4-ethoxyaniline

2-(2-butoxyethylsulfanyl)-4-ethoxyaniline (PubChem CID 79526708) has the molecular formula C14H23NO2S and a molecular weight of 269.41 g/mol. Its IUPAC name is 2-(2-butoxyethylsulfanyl)-4-ethoxyaniline.

Molecular Properties

Compound Name2-(2-butoxyethylsulfanyl)-4-ethoxyaniline
PubChem CID79526708
Molecular FormulaC14H23NO2S
Molecular Weight269.41 g/mol
Exact Mass269.14
IUPAC Name2-(2-butoxyethylsulfanyl)-4-ethoxyaniline
SMILESCCCCOCCSc1cc(OCC)ccc1N
InChIInChI=1S/C14H23NO2S/c1-3-5-8-16-9-10-18-14-11-12(17-4-2)6-7-13(14)15/h6-7,11H,3-5,8-10,15H2,1-2H3
InChIKeyRBVCZVQHNPPMPX-UHFFFAOYSA-N
XLogP3.58
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 53.58
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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Related Compounds

2-(2-butoxyethylsulfanyl)-4-chloroaniline
CID 79528406
2-(2-cyclopropylethylsulfanyl)-4-ethoxyaniline
CID 79527674
4-ethoxy-2-(3-methylsulfonylpropylsulfanyl)aniline
CID 79526633
4-chloro-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]aniline
CID 79525137
4-(2-butoxyethylsulfanyl)-3-methylaniline
CID 61482896
1-amino-3-(2-amino-5-ethoxyphenyl)sulfanylpropan-2-ol
CID 104643517
4-ethoxy-2-(2,2,2-trifluoroethoxymethylsulfanyl)aniline
CID 106705107
4-ethoxy-2-(3-methylbut-2-enylsulfanyl)aniline
CID 79526787
6-(2-amino-5-ethoxyphenyl)sulfanyl-2,2-dimethylhexanenitrile
CID 106712558
2-(2-propoxyethylsulfanyl)aniline
CID 106453300
4-ethoxy-2-(trifluoromethylsulfanyl)aniline
CID 79526639
2-[(3,4-dimethylphenyl)methylsulfanyl]-4-ethoxyaniline
CID 79526573

Frequently Asked Questions

What is the IUPAC name of 2-(2-butoxyethylsulfanyl)-4-ethoxyaniline?
The IUPAC name of 2-(2-butoxyethylsulfanyl)-4-ethoxyaniline (CID 79526708) is 2-(2-butoxyethylsulfanyl)-4-ethoxyaniline.
What is the SMILES notation for 2-(2-butoxyethylsulfanyl)-4-ethoxyaniline?
The canonical SMILES for 2-(2-butoxyethylsulfanyl)-4-ethoxyaniline is CCCCOCCSc1cc(OCC)ccc1N.
What is the InChIKey of 2-(2-butoxyethylsulfanyl)-4-ethoxyaniline?
The InChIKey is RBVCZVQHNPPMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2S/c1-3-5-8-16-9-10-18-14-11-12(17-4-2)6-7-13(14)15/h6-7,11H,3-5,8-10,15H2,1-2H3.
What are the key properties of 2-(2-butoxyethylsulfanyl)-4-ethoxyaniline?
2-(2-butoxyethylsulfanyl)-4-ethoxyaniline has a molecular weight of 269.41 g/mol, XLogP of 3.58, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butoxyethylsulfanyl)-4-ethoxyaniline is sourced from PubChem (CID 79526708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).