2-[2-(4-propan-2-ylphenyl)sulfanylethoxy]aniline

C17H21NOS — CID 43174497

IUPAC2-[2-(4-propan-2-ylphenyl)sulfanylethoxy]aniline
SMILESCC(C)c1ccc(SCCOc2ccccc2N)cc1
InChIInChI=1S/C17H21NOS/c1-13(2)14-7-9-15(10-8-14)20-12-11-19-17-6-4-3-5-16(17)18/h3-10,13H,11-12,18H2,1-2H3
InChIKeyOEWFAECPKNATQV-UHFFFAOYSA-N
MW287.43 g/mol
LogP4.56
Rot. Bonds6

About 2-[2-(4-propan-2-ylphenyl)sulfanylethoxy]aniline

2-[2-(4-propan-2-ylphenyl)sulfanylethoxy]aniline (PubChem CID 43174497) has the molecular formula C17H21NOS and a molecular weight of 287.43 g/mol. Its IUPAC name is 2-[2-(4-propan-2-ylphenyl)sulfanylethoxy]aniline.

Molecular Properties

Compound Name2-[2-(4-propan-2-ylphenyl)sulfanylethoxy]aniline
PubChem CID43174497
Molecular FormulaC17H21NOS
Molecular Weight287.43 g/mol
Exact Mass287.13
IUPAC Name2-[2-(4-propan-2-ylphenyl)sulfanylethoxy]aniline
SMILESCC(C)c1ccc(SCCOc2ccccc2N)cc1
InChIInChI=1S/C17H21NOS/c1-13(2)14-7-9-15(10-8-14)20-12-11-19-17-6-4-3-5-16(17)18/h3-10,13H,11-12,18H2,1-2H3
InChIKeyOEWFAECPKNATQV-UHFFFAOYSA-N
XLogP4.56
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 54.56
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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Related Compounds

2-[2-(4-propan-2-ylphenyl)sulfanylethoxy]benzonitrile
CID 43289963
2-[2-(3-methylphenyl)sulfanylethoxy]aniline
CID 61243430
2-[2-(2-fluorophenyl)sulfanylethoxy]aniline
CID 43174494
4-chloro-2-(2-phenylsulfanylethoxy)aniline
CID 79211920
2-[2-(1-methylimidazol-2-yl)sulfanylethoxy]aniline
CID 43174485
2-(2-phenylethoxy)-5-propan-2-ylaniline
CID 54853034
2-[3-(3-chlorophenyl)sulfanylpropoxy]aniline
CID 62645754
(1S)-1-[5-chloro-2-(2-phenylsulfanylethoxy)phenyl]ethanamine
CID 79212985
4-[2-(4-chloro-2-methylphenoxy)ethylsulfanyl]aniline
CID 39403149
2-[2-[2-[2-(2-aminophenoxy)ethoxy]ethoxy]ethoxy]aniline
CID 666143
2-(methylsulfanylmethoxy)aniline
CID 71337574
5-fluoro-2-methyl-4-(2-phenylsulfanylethoxy)aniline
CID 114415779

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-propan-2-ylphenyl)sulfanylethoxy]aniline?
The IUPAC name of 2-[2-(4-propan-2-ylphenyl)sulfanylethoxy]aniline (CID 43174497) is 2-[2-(4-propan-2-ylphenyl)sulfanylethoxy]aniline.
What is the SMILES notation for 2-[2-(4-propan-2-ylphenyl)sulfanylethoxy]aniline?
The canonical SMILES for 2-[2-(4-propan-2-ylphenyl)sulfanylethoxy]aniline is CC(C)c1ccc(SCCOc2ccccc2N)cc1.
What is the InChIKey of 2-[2-(4-propan-2-ylphenyl)sulfanylethoxy]aniline?
The InChIKey is OEWFAECPKNATQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NOS/c1-13(2)14-7-9-15(10-8-14)20-12-11-19-17-6-4-3-5-16(17)18/h3-10,13H,11-12,18H2,1-2H3.
What are the key properties of 2-[2-(4-propan-2-ylphenyl)sulfanylethoxy]aniline?
2-[2-(4-propan-2-ylphenyl)sulfanylethoxy]aniline has a molecular weight of 287.43 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-propan-2-ylphenyl)sulfanylethoxy]aniline is sourced from PubChem (CID 43174497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).