4-[2-(2-methylbutylsulfanyl)ethoxy]aniline

C13H21NOS — CID 107748817

IUPAC4-[2-(2-methylbutylsulfanyl)ethoxy]aniline
SMILESCCC(C)CSCCOc1ccc(N)cc1
InChIInChI=1S/C13H21NOS/c1-3-11(2)10-16-9-8-15-13-6-4-12(14)5-7-13/h4-7,11H,3,8-10,14H2,1-2H3
InChIKeyIMZOMOTZYSQPKV-UHFFFAOYSA-N
MW239.38 g/mol
LogP3.43
Rot. Bonds7

About 4-[2-(2-methylbutylsulfanyl)ethoxy]aniline

4-[2-(2-methylbutylsulfanyl)ethoxy]aniline (PubChem CID 107748817) has the molecular formula C13H21NOS and a molecular weight of 239.38 g/mol. Its IUPAC name is 4-[2-(2-methylbutylsulfanyl)ethoxy]aniline.

Molecular Properties

Compound Name4-[2-(2-methylbutylsulfanyl)ethoxy]aniline
PubChem CID107748817
Molecular FormulaC13H21NOS
Molecular Weight239.38 g/mol
Exact Mass239.13
IUPAC Name4-[2-(2-methylbutylsulfanyl)ethoxy]aniline
SMILESCCC(C)CSCCOc1ccc(N)cc1
InChIInChI=1S/C13H21NOS/c1-3-11(2)10-16-9-8-15-13-6-4-12(14)5-7-13/h4-7,11H,3,8-10,14H2,1-2H3
InChIKeyIMZOMOTZYSQPKV-UHFFFAOYSA-N
XLogP3.43
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.38
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[2-(2-methylbutylsulfanyl)ethyl]aniline
CID 107748838
4-[3-(2-methylbutylsulfanyl)propyl]aniline
CID 107754753
4-(2-prop-2-ynylsulfanylethoxy)aniline
CID 82182993
4-[2-[ethyl(2-methylbutyl)amino]ethoxy]aniline
CID 79477986
2-(4-aminophenoxy)ethyl N,N-diethylcarbamodithioate
CID 122370634
4-(2-ethoxyethoxy)aniline
CID 16641299
2-[2-(4-ethoxyphenoxy)ethylsulfanyl]ethanamine
CID 28918450
1-(2-methylpropyl)-4-[2-(2-methylpropylsulfanyl)ethoxy]benzene
CID 139383888
3-[2-(2-methylpropylsulfanyl)ethoxy]aniline
CID 43366405
4-(3-ethoxypropoxy)aniline
CID 43365878
4-[2-[4-[2-(4-aminophenoxy)ethoxy]phenoxy]ethoxy]aniline;azane
CID 67942387
4-[19-(4-aminophenoxy)nonadecoxy]aniline
CID 139902778

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methylbutylsulfanyl)ethoxy]aniline?
The IUPAC name of 4-[2-(2-methylbutylsulfanyl)ethoxy]aniline (CID 107748817) is 4-[2-(2-methylbutylsulfanyl)ethoxy]aniline.
What is the SMILES notation for 4-[2-(2-methylbutylsulfanyl)ethoxy]aniline?
The canonical SMILES for 4-[2-(2-methylbutylsulfanyl)ethoxy]aniline is CCC(C)CSCCOc1ccc(N)cc1.
What is the InChIKey of 4-[2-(2-methylbutylsulfanyl)ethoxy]aniline?
The InChIKey is IMZOMOTZYSQPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NOS/c1-3-11(2)10-16-9-8-15-13-6-4-12(14)5-7-13/h4-7,11H,3,8-10,14H2,1-2H3.
What are the key properties of 4-[2-(2-methylbutylsulfanyl)ethoxy]aniline?
4-[2-(2-methylbutylsulfanyl)ethoxy]aniline has a molecular weight of 239.38 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methylbutylsulfanyl)ethoxy]aniline is sourced from PubChem (CID 107748817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).