4-ethoxy-2-(3-methylbut-2-enylsulfanyl)aniline

C13H19NOS — CID 79526787

IUPAC4-ethoxy-2-(3-methylbut-2-enylsulfanyl)aniline
SMILESCCOc1ccc(N)c(SCC=C(C)C)c1
InChIInChI=1S/C13H19NOS/c1-4-15-11-5-6-12(14)13(9-11)16-8-7-10(2)3/h5-7,9H,4,8,14H2,1-3H3
InChIKeyLZGZYEOEYLKOHW-UHFFFAOYSA-N
MW237.37 g/mol
LogP3.73
Rot. Bonds5

About 4-ethoxy-2-(3-methylbut-2-enylsulfanyl)aniline

4-ethoxy-2-(3-methylbut-2-enylsulfanyl)aniline (PubChem CID 79526787) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is 4-ethoxy-2-(3-methylbut-2-enylsulfanyl)aniline.

Molecular Properties

Compound Name4-ethoxy-2-(3-methylbut-2-enylsulfanyl)aniline
PubChem CID79526787
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC Name4-ethoxy-2-(3-methylbut-2-enylsulfanyl)aniline
SMILESCCOc1ccc(N)c(SCC=C(C)C)c1
InChIInChI=1S/C13H19NOS/c1-4-15-11-5-6-12(14)13(9-11)16-8-7-10(2)3/h5-7,9H,4,8,14H2,1-3H3
InChIKeyLZGZYEOEYLKOHW-UHFFFAOYSA-N
XLogP3.73
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-amino-3-(2-amino-5-ethoxyphenyl)sulfanylpropan-2-ol
CID 104643517
2-(2-amino-5-ethoxyphenyl)sulfanyl-2-fluoroacetic acid
CID 79512385
2-(2-cyclopropylethylsulfanyl)-4-ethoxyaniline
CID 79527674
2-(2-butoxyethylsulfanyl)-4-ethoxyaniline
CID 79526708
4-ethoxy-2-[(2-methoxyphenyl)methylsulfanyl]aniline
CID 79518905
4-ethoxy-2-(3-methylsulfonylpropylsulfanyl)aniline
CID 79526633
4-ethoxy-2-[(6-methyl-2-pyridinyl)methylsulfanyl]aniline
CID 79518909
4-ethoxy-2-(trifluoromethylsulfanyl)aniline
CID 79526639
4-(2-amino-5-methoxyphenyl)sulfanyl-2-ethylbut-2-enoic acid
CID 79511170
2-[(3,4-dimethylphenyl)methylsulfanyl]-4-ethoxyaniline
CID 79526573
4-ethoxy-2-(2,2,2-trifluoroethoxymethylsulfanyl)aniline
CID 106705107
2-(2-amino-5-ethoxyphenyl)sulfanyl-N-(3-methylbutan-2-yl)acetamide
CID 79527004

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-2-(3-methylbut-2-enylsulfanyl)aniline?
The IUPAC name of 4-ethoxy-2-(3-methylbut-2-enylsulfanyl)aniline (CID 79526787) is 4-ethoxy-2-(3-methylbut-2-enylsulfanyl)aniline.
What is the SMILES notation for 4-ethoxy-2-(3-methylbut-2-enylsulfanyl)aniline?
The canonical SMILES for 4-ethoxy-2-(3-methylbut-2-enylsulfanyl)aniline is CCOc1ccc(N)c(SCC=C(C)C)c1.
What is the InChIKey of 4-ethoxy-2-(3-methylbut-2-enylsulfanyl)aniline?
The InChIKey is LZGZYEOEYLKOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS/c1-4-15-11-5-6-12(14)13(9-11)16-8-7-10(2)3/h5-7,9H,4,8,14H2,1-3H3.
What are the key properties of 4-ethoxy-2-(3-methylbut-2-enylsulfanyl)aniline?
4-ethoxy-2-(3-methylbut-2-enylsulfanyl)aniline has a molecular weight of 237.37 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-2-(3-methylbut-2-enylsulfanyl)aniline is sourced from PubChem (CID 79526787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).