2-[2-(3-methylphenyl)sulfanylethoxy]aniline

C15H17NOS — CID 61243430

IUPAC2-[2-(3-methylphenyl)sulfanylethoxy]aniline
SMILESCc1cccc(SCCOc2ccccc2N)c1
InChIInChI=1S/C15H17NOS/c1-12-5-4-6-13(11-12)18-10-9-17-15-8-3-2-7-14(15)16/h2-8,11H,9-10,16H2,1H3
InChIKeySHPGOPQHQOJDNO-UHFFFAOYSA-N
MW259.37 g/mol
LogP3.75
Rot. Bonds5

About 2-[2-(3-methylphenyl)sulfanylethoxy]aniline

2-[2-(3-methylphenyl)sulfanylethoxy]aniline (PubChem CID 61243430) has the molecular formula C15H17NOS and a molecular weight of 259.37 g/mol. Its IUPAC name is 2-[2-(3-methylphenyl)sulfanylethoxy]aniline.

Molecular Properties

Compound Name2-[2-(3-methylphenyl)sulfanylethoxy]aniline
PubChem CID61243430
Molecular FormulaC15H17NOS
Molecular Weight259.37 g/mol
Exact Mass259.10
IUPAC Name2-[2-(3-methylphenyl)sulfanylethoxy]aniline
SMILESCc1cccc(SCCOc2ccccc2N)c1
InChIInChI=1S/C15H17NOS/c1-12-5-4-6-13(11-12)18-10-9-17-15-8-3-2-7-14(15)16/h2-8,11H,9-10,16H2,1H3
InChIKeySHPGOPQHQOJDNO-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

[2-[3-(3-methylphenyl)sulfanylpropoxy]phenyl]methanamine
CID 61243254
2-[3-(3-chlorophenyl)sulfanylpropoxy]aniline
CID 62645754
1-methyl-3-(2-phenylsulfanylethylsulfanyl)benzene
CID 79327094
2-[2-(4-propan-2-ylphenyl)sulfanylethoxy]aniline
CID 43174497
4-(3-methylphenyl)sulfanyl-2-propoxyaniline
CID 55233170
3-[2-(2-methylphenoxy)ethylsulfanyl]phenol
CID 104590716
4-[3-(3-methylphenyl)sulfanylpropoxy]aniline
CID 61243241
2-[5-methyl-2-(2-phenylsulfanylethoxy)phenyl]ethanamine
CID 79227935
3-[3-(3-methylphenyl)sulfanylpropoxy]aniline
CID 61243243
2-[2-(3-methylphenyl)sulfanylethoxy]ethanol
CID 61244346
4-chloro-2-(2-phenylsulfanylethoxy)aniline
CID 79211920
3-amino-4-(2-phenylsulfanylethoxy)benzoic acid
CID 79228420

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methylphenyl)sulfanylethoxy]aniline?
The IUPAC name of 2-[2-(3-methylphenyl)sulfanylethoxy]aniline (CID 61243430) is 2-[2-(3-methylphenyl)sulfanylethoxy]aniline.
What is the SMILES notation for 2-[2-(3-methylphenyl)sulfanylethoxy]aniline?
The canonical SMILES for 2-[2-(3-methylphenyl)sulfanylethoxy]aniline is Cc1cccc(SCCOc2ccccc2N)c1.
What is the InChIKey of 2-[2-(3-methylphenyl)sulfanylethoxy]aniline?
The InChIKey is SHPGOPQHQOJDNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NOS/c1-12-5-4-6-13(11-12)18-10-9-17-15-8-3-2-7-14(15)16/h2-8,11H,9-10,16H2,1H3.
What are the key properties of 2-[2-(3-methylphenyl)sulfanylethoxy]aniline?
2-[2-(3-methylphenyl)sulfanylethoxy]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-[2-(3-methylphenyl)sulfanylethoxy]aniline is sourced from PubChem (CID 61243430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).