2-methyl-4-(2-phenylsulfanylethoxy)aniline

C15H17NOS — CID 79211754

IUPAC2-methyl-4-(2-phenylsulfanylethoxy)aniline
SMILESCc1cc(OCCSc2ccccc2)ccc1N
InChIInChI=1S/C15H17NOS/c1-12-11-13(7-8-15(12)16)17-9-10-18-14-5-3-2-4-6-14/h2-8,11H,9-10,16H2,1H3
InChIKeyLKRZNYHVNTUTGX-UHFFFAOYSA-N
MW259.37 g/mol
LogP3.75
Rot. Bonds5

About 2-methyl-4-(2-phenylsulfanylethoxy)aniline

2-methyl-4-(2-phenylsulfanylethoxy)aniline (PubChem CID 79211754) has the molecular formula C15H17NOS and a molecular weight of 259.37 g/mol. Its IUPAC name is 2-methyl-4-(2-phenylsulfanylethoxy)aniline.

Molecular Properties

Compound Name2-methyl-4-(2-phenylsulfanylethoxy)aniline
PubChem CID79211754
Molecular FormulaC15H17NOS
Molecular Weight259.37 g/mol
Exact Mass259.10
IUPAC Name2-methyl-4-(2-phenylsulfanylethoxy)aniline
SMILESCc1cc(OCCSc2ccccc2)ccc1N
InChIInChI=1S/C15H17NOS/c1-12-11-13(7-8-15(12)16)17-9-10-18-14-5-3-2-4-6-14/h2-8,11H,9-10,16H2,1H3
InChIKeyLKRZNYHVNTUTGX-UHFFFAOYSA-N
XLogP3.75
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 53.75
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

4-(2-phenylsulfanylethoxy)benzene-1,2-diamine
CID 21496504
1-methyl-4-(2-phenylsulfanylethoxy)benzene
CID 21280733
2-nitro-4-(2-phenylsulfanylethoxy)aniline
CID 21496502
5-fluoro-2-methyl-4-(2-phenylsulfanylethoxy)aniline
CID 114415779
4-(2-aminoethoxy)-2-methylaniline
CID 15870804
3,5-dimethyl-4-(2-phenylsulfanylethoxy)aniline
CID 79213276
2-methyl-4-[2-(2-methylphenoxy)ethoxy]aniline
CID 39359285
4-[10-(2-aminophenoxy)decoxy]-2-methylaniline
CID 146356223
4-(2-aminoethoxy)-2-methylaniline;dihydrochloride
CID 164607051
4-[2-(N-ethylanilino)ethoxy]-2-methylaniline
CID 39369760
4-[2-(4-chloro-3-methylphenoxy)ethoxy]-2-methylaniline
CID 39399817
2-methyl-4-nonoxyaniline
CID 43128997

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2-phenylsulfanylethoxy)aniline?
The IUPAC name of 2-methyl-4-(2-phenylsulfanylethoxy)aniline (CID 79211754) is 2-methyl-4-(2-phenylsulfanylethoxy)aniline.
What is the SMILES notation for 2-methyl-4-(2-phenylsulfanylethoxy)aniline?
The canonical SMILES for 2-methyl-4-(2-phenylsulfanylethoxy)aniline is Cc1cc(OCCSc2ccccc2)ccc1N.
What is the InChIKey of 2-methyl-4-(2-phenylsulfanylethoxy)aniline?
The InChIKey is LKRZNYHVNTUTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NOS/c1-12-11-13(7-8-15(12)16)17-9-10-18-14-5-3-2-4-6-14/h2-8,11H,9-10,16H2,1H3.
What are the key properties of 2-methyl-4-(2-phenylsulfanylethoxy)aniline?
2-methyl-4-(2-phenylsulfanylethoxy)aniline has a molecular weight of 259.37 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2-phenylsulfanylethoxy)aniline is sourced from PubChem (CID 79211754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).