3-[2-(4-methoxyphenyl)ethylsulfanyl]-4-methylaniline

C16H19NOS — CID 79140599

IUPAC3-[2-(4-methoxyphenyl)ethylsulfanyl]-4-methylaniline
SMILESCOc1ccc(CCSc2cc(N)ccc2C)cc1
InChIInChI=1S/C16H19NOS/c1-12-3-6-14(17)11-16(12)19-10-9-13-4-7-15(18-2)8-5-13/h3-8,11H,9-10,17H2,1-2H3
InChIKeyLTRWZRYGFNJFTD-UHFFFAOYSA-N
MW273.40 g/mol
LogP3.92
Rot. Bonds5

About 3-[2-(4-methoxyphenyl)ethylsulfanyl]-4-methylaniline

3-[2-(4-methoxyphenyl)ethylsulfanyl]-4-methylaniline (PubChem CID 79140599) has the molecular formula C16H19NOS and a molecular weight of 273.40 g/mol. Its IUPAC name is 3-[2-(4-methoxyphenyl)ethylsulfanyl]-4-methylaniline.

Molecular Properties

Compound Name3-[2-(4-methoxyphenyl)ethylsulfanyl]-4-methylaniline
PubChem CID79140599
Molecular FormulaC16H19NOS
Molecular Weight273.40 g/mol
Exact Mass273.12
IUPAC Name3-[2-(4-methoxyphenyl)ethylsulfanyl]-4-methylaniline
SMILESCOc1ccc(CCSc2cc(N)ccc2C)cc1
InChIInChI=1S/C16H19NOS/c1-12-3-6-14(17)11-16(12)19-10-9-13-4-7-15(18-2)8-5-13/h3-8,11H,9-10,17H2,1-2H3
InChIKeyLTRWZRYGFNJFTD-UHFFFAOYSA-N
XLogP3.92
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 53.92
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

3,5-difluoro-4-[2-(4-methoxyphenyl)ethylsulfanyl]aniline
CID 65444980
3-(3-methoxypropylsulfanyl)-4-methylaniline
CID 63857550
3-(4-methoxybutylsulfanyl)-4-methylaniline
CID 104647868
1-N-[2-(4-methoxyphenyl)ethyl]-2-methylbenzene-1,4-diamine
CID 43343022
2-[2-(4-methoxyphenyl)ethylsulfanyl]-1,3-benzoxazol-5-amine
CID 65444792
4-methyl-3-[2-(2-methylpyrazol-3-yl)ethylsulfanyl]aniline
CID 103003186
3-(5-amino-2-methylphenyl)sulfanylpropan-1-ol
CID 66112702
1-[4-[2-(4-methoxyphenyl)ethylsulfanyl]phenyl]ethanamine
CID 65445004
2-[2-(5-amino-2-methylphenyl)sulfanylethoxy]ethanol
CID 79140895
2-chloro-4-[2-(4-methoxyphenyl)ethylsulfanyl]aniline
CID 79149182
3-[(3,5-dimethylphenyl)methylsulfanyl]-4-methylaniline
CID 79141939
3-(ethoxymethylsulfanyl)-4-methylaniline
CID 79140863

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methoxyphenyl)ethylsulfanyl]-4-methylaniline?
The IUPAC name of 3-[2-(4-methoxyphenyl)ethylsulfanyl]-4-methylaniline (CID 79140599) is 3-[2-(4-methoxyphenyl)ethylsulfanyl]-4-methylaniline.
What is the SMILES notation for 3-[2-(4-methoxyphenyl)ethylsulfanyl]-4-methylaniline?
The canonical SMILES for 3-[2-(4-methoxyphenyl)ethylsulfanyl]-4-methylaniline is COc1ccc(CCSc2cc(N)ccc2C)cc1.
What is the InChIKey of 3-[2-(4-methoxyphenyl)ethylsulfanyl]-4-methylaniline?
The InChIKey is LTRWZRYGFNJFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NOS/c1-12-3-6-14(17)11-16(12)19-10-9-13-4-7-15(18-2)8-5-13/h3-8,11H,9-10,17H2,1-2H3.
What are the key properties of 3-[2-(4-methoxyphenyl)ethylsulfanyl]-4-methylaniline?
3-[2-(4-methoxyphenyl)ethylsulfanyl]-4-methylaniline has a molecular weight of 273.40 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methoxyphenyl)ethylsulfanyl]-4-methylaniline is sourced from PubChem (CID 79140599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).