2-[(3,4-dimethylphenyl)methylsulfanyl]-4-ethoxyaniline

C17H21NOS — CID 79526573

IUPAC2-[(3,4-dimethylphenyl)methylsulfanyl]-4-ethoxyaniline
SMILESCCOc1ccc(N)c(SCc2ccc(C)c(C)c2)c1
InChIInChI=1S/C17H21NOS/c1-4-19-15-7-8-16(18)17(10-15)20-11-14-6-5-12(2)13(3)9-14/h5-10H,4,11,18H2,1-3H3
InChIKeyWSBVDRJUYQKTKA-UHFFFAOYSA-N
MW287.43 g/mol
LogP4.58
Rot. Bonds5

About 2-[(3,4-dimethylphenyl)methylsulfanyl]-4-ethoxyaniline

2-[(3,4-dimethylphenyl)methylsulfanyl]-4-ethoxyaniline (PubChem CID 79526573) has the molecular formula C17H21NOS and a molecular weight of 287.43 g/mol. Its IUPAC name is 2-[(3,4-dimethylphenyl)methylsulfanyl]-4-ethoxyaniline.

Molecular Properties

Compound Name2-[(3,4-dimethylphenyl)methylsulfanyl]-4-ethoxyaniline
PubChem CID79526573
Molecular FormulaC17H21NOS
Molecular Weight287.43 g/mol
Exact Mass287.13
IUPAC Name2-[(3,4-dimethylphenyl)methylsulfanyl]-4-ethoxyaniline
SMILESCCOc1ccc(N)c(SCc2ccc(C)c(C)c2)c1
InChIInChI=1S/C17H21NOS/c1-4-19-15-7-8-16(18)17(10-15)20-11-14-6-5-12(2)13(3)9-14/h5-10H,4,11,18H2,1-3H3
InChIKeyWSBVDRJUYQKTKA-UHFFFAOYSA-N
XLogP4.58
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 54.58
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

4-chloro-2-[(4-ethoxyphenyl)methylsulfanyl]aniline
CID 79528049
2-[(5-bromothiophen-3-yl)methylsulfanyl]-4-ethoxyaniline
CID 79526574
4-[(2-amino-5-ethoxyphenyl)sulfanylmethyl]pyridine-2-carbonitrile
CID 79527013
4-ethoxy-2-[(2-methoxyphenyl)methylsulfanyl]aniline
CID 79518905
2-[(2-chloro-5-fluorophenyl)methylsulfanyl]-4-ethoxyaniline
CID 102616343
4-ethoxy-2-[(6-methyl-2-pyridinyl)methylsulfanyl]aniline
CID 79518909
4-ethoxy-2-(1,2,4-oxadiazol-5-ylmethylsulfanyl)aniline
CID 79527308
1-amino-3-(2-amino-5-ethoxyphenyl)sulfanylpropan-2-ol
CID 104643517
4-ethoxy-2-(3-methylbut-2-enylsulfanyl)aniline
CID 79526787
2-(2-cyclopropylethylsulfanyl)-4-ethoxyaniline
CID 79527674
2-(2-butoxyethylsulfanyl)-4-ethoxyaniline
CID 79526708
2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfanyl]-4-ethoxyaniline
CID 79534264

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethylphenyl)methylsulfanyl]-4-ethoxyaniline?
The IUPAC name of 2-[(3,4-dimethylphenyl)methylsulfanyl]-4-ethoxyaniline (CID 79526573) is 2-[(3,4-dimethylphenyl)methylsulfanyl]-4-ethoxyaniline.
What is the SMILES notation for 2-[(3,4-dimethylphenyl)methylsulfanyl]-4-ethoxyaniline?
The canonical SMILES for 2-[(3,4-dimethylphenyl)methylsulfanyl]-4-ethoxyaniline is CCOc1ccc(N)c(SCc2ccc(C)c(C)c2)c1.
What is the InChIKey of 2-[(3,4-dimethylphenyl)methylsulfanyl]-4-ethoxyaniline?
The InChIKey is WSBVDRJUYQKTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NOS/c1-4-19-15-7-8-16(18)17(10-15)20-11-14-6-5-12(2)13(3)9-14/h5-10H,4,11,18H2,1-3H3.
What are the key properties of 2-[(3,4-dimethylphenyl)methylsulfanyl]-4-ethoxyaniline?
2-[(3,4-dimethylphenyl)methylsulfanyl]-4-ethoxyaniline has a molecular weight of 287.43 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethylphenyl)methylsulfanyl]-4-ethoxyaniline is sourced from PubChem (CID 79526573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).