3,5-dimethyl-4-(2-phenylsulfanylethoxy)aniline

C16H19NOS — CID 79213276

IUPAC3,5-dimethyl-4-(2-phenylsulfanylethoxy)aniline
SMILESCc1cc(N)cc(C)c1OCCSc1ccccc1
InChIInChI=1S/C16H19NOS/c1-12-10-14(17)11-13(2)16(12)18-8-9-19-15-6-4-3-5-7-15/h3-7,10-11H,8-9,17H2,1-2H3
InChIKeyNKPMSIIUQXPRQG-UHFFFAOYSA-N
MW273.40 g/mol
LogP4.06
Rot. Bonds5

About 3,5-dimethyl-4-(2-phenylsulfanylethoxy)aniline

3,5-dimethyl-4-(2-phenylsulfanylethoxy)aniline (PubChem CID 79213276) has the molecular formula C16H19NOS and a molecular weight of 273.40 g/mol. Its IUPAC name is 3,5-dimethyl-4-(2-phenylsulfanylethoxy)aniline.

Molecular Properties

Compound Name3,5-dimethyl-4-(2-phenylsulfanylethoxy)aniline
PubChem CID79213276
Molecular FormulaC16H19NOS
Molecular Weight273.40 g/mol
Exact Mass273.12
IUPAC Name3,5-dimethyl-4-(2-phenylsulfanylethoxy)aniline
SMILESCc1cc(N)cc(C)c1OCCSc1ccccc1
InChIInChI=1S/C16H19NOS/c1-12-10-14(17)11-13(2)16(12)18-8-9-19-15-6-4-3-5-7-15/h3-7,10-11H,8-9,17H2,1-2H3
InChIKeyNKPMSIIUQXPRQG-UHFFFAOYSA-N
XLogP4.06
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 ≤ 54.06
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-methyl-4-(2-phenylsulfanylethoxy)aniline
CID 79211754
4-(2-phenylsulfanylethoxy)benzene-1,2-diamine
CID 21496504
5-fluoro-2-methyl-4-(2-phenylsulfanylethoxy)aniline
CID 114415779
1-methyl-4-(2-phenylsulfanylethoxy)benzene
CID 21280733
1,2-dimethyl-4-(2-phenylsulfanylethylsulfanyl)benzene
CID 79326651
1-[5-amino-2-(2-phenylsulfanylethoxy)phenyl]ethanone
CID 116540903
3-ethoxy-2-(2-phenylsulfanylethoxy)benzaldehyde
CID 79227554
3-amino-2-(2-phenylsulfanylethoxy)benzamide
CID 107873530
2-[2-(3-methylphenyl)sulfanylethoxy]aniline
CID 61243430
4-chloro-2-(2-phenylsulfanylethoxy)aniline
CID 79211920
4-[2-(2,6-dichlorophenoxy)ethylsulfanyl]aniline
CID 39456185
2-[5-methyl-2-(2-phenylsulfanylethoxy)phenyl]ethanamine
CID 79227935

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-(2-phenylsulfanylethoxy)aniline?
The IUPAC name of 3,5-dimethyl-4-(2-phenylsulfanylethoxy)aniline (CID 79213276) is 3,5-dimethyl-4-(2-phenylsulfanylethoxy)aniline.
What is the SMILES notation for 3,5-dimethyl-4-(2-phenylsulfanylethoxy)aniline?
The canonical SMILES for 3,5-dimethyl-4-(2-phenylsulfanylethoxy)aniline is Cc1cc(N)cc(C)c1OCCSc1ccccc1.
What is the InChIKey of 3,5-dimethyl-4-(2-phenylsulfanylethoxy)aniline?
The InChIKey is NKPMSIIUQXPRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NOS/c1-12-10-14(17)11-13(2)16(12)18-8-9-19-15-6-4-3-5-7-15/h3-7,10-11H,8-9,17H2,1-2H3.
What are the key properties of 3,5-dimethyl-4-(2-phenylsulfanylethoxy)aniline?
3,5-dimethyl-4-(2-phenylsulfanylethoxy)aniline has a molecular weight of 273.40 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-(2-phenylsulfanylethoxy)aniline is sourced from PubChem (CID 79213276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).