2-(2-cyclopropylethylsulfanyl)-4-ethoxyaniline

C13H19NOS — CID 79527674

IUPAC2-(2-cyclopropylethylsulfanyl)-4-ethoxyaniline
SMILESCCOc1ccc(N)c(SCCC2CC2)c1
InChIInChI=1S/C13H19NOS/c1-2-15-11-5-6-12(14)13(9-11)16-8-7-10-3-4-10/h5-6,9-10H,2-4,7-8,14H2,1H3
InChIKeyZXDHGOZEJFJEFP-UHFFFAOYSA-N
MW237.37 g/mol
LogP3.56
Rot. Bonds6

About 2-(2-cyclopropylethylsulfanyl)-4-ethoxyaniline

2-(2-cyclopropylethylsulfanyl)-4-ethoxyaniline (PubChem CID 79527674) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is 2-(2-cyclopropylethylsulfanyl)-4-ethoxyaniline.

Molecular Properties

Compound Name2-(2-cyclopropylethylsulfanyl)-4-ethoxyaniline
PubChem CID79527674
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC Name2-(2-cyclopropylethylsulfanyl)-4-ethoxyaniline
SMILESCCOc1ccc(N)c(SCCC2CC2)c1
InChIInChI=1S/C13H19NOS/c1-2-15-11-5-6-12(14)13(9-11)16-8-7-10-3-4-10/h5-6,9-10H,2-4,7-8,14H2,1H3
InChIKeyZXDHGOZEJFJEFP-UHFFFAOYSA-N
XLogP3.56
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-butoxyethylsulfanyl)-4-ethoxyaniline
CID 79526708
2-cyclohexylsulfanyl-4-ethoxyaniline
CID 79526853
5-[(2-amino-5-ethoxyphenyl)sulfanylmethyl]pyrrolidin-2-one
CID 107530273
4-ethoxy-2-(3-methylsulfonylpropylsulfanyl)aniline
CID 79526633
4-ethoxy-2-(trifluoromethylsulfanyl)aniline
CID 79526639
1-amino-3-(2-amino-5-ethoxyphenyl)sulfanylpropan-2-ol
CID 104643517
4-(2-cyclopropylethoxy)-2-ethoxyaniline
CID 106199653
4-ethoxy-2-(2,2,2-trifluoroethoxymethylsulfanyl)aniline
CID 106705107
4-ethoxy-2-(3-methylbut-2-enylsulfanyl)aniline
CID 79526787
2-(2-aminocyclopentyl)sulfanyl-4-ethoxyaniline
CID 80662520
6-(2-amino-5-ethoxyphenyl)sulfanyl-2,2-dimethylhexanenitrile
CID 106712558
2-(3,5-dimethylcyclohexyl)sulfanyl-4-ethoxyaniline
CID 79527602

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclopropylethylsulfanyl)-4-ethoxyaniline?
The IUPAC name of 2-(2-cyclopropylethylsulfanyl)-4-ethoxyaniline (CID 79527674) is 2-(2-cyclopropylethylsulfanyl)-4-ethoxyaniline.
What is the SMILES notation for 2-(2-cyclopropylethylsulfanyl)-4-ethoxyaniline?
The canonical SMILES for 2-(2-cyclopropylethylsulfanyl)-4-ethoxyaniline is CCOc1ccc(N)c(SCCC2CC2)c1.
What is the InChIKey of 2-(2-cyclopropylethylsulfanyl)-4-ethoxyaniline?
The InChIKey is ZXDHGOZEJFJEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS/c1-2-15-11-5-6-12(14)13(9-11)16-8-7-10-3-4-10/h5-6,9-10H,2-4,7-8,14H2,1H3.
What are the key properties of 2-(2-cyclopropylethylsulfanyl)-4-ethoxyaniline?
2-(2-cyclopropylethylsulfanyl)-4-ethoxyaniline has a molecular weight of 237.37 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclopropylethylsulfanyl)-4-ethoxyaniline is sourced from PubChem (CID 79527674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).