2-[3-(2-phenylsulfanylethoxy)phenyl]ethanamine

C16H19NOS — CID 79228830

IUPAC2-[3-(2-phenylsulfanylethoxy)phenyl]ethanamine
SMILESNCCc1cccc(OCCSc2ccccc2)c1
InChIInChI=1S/C16H19NOS/c17-10-9-14-5-4-6-15(13-14)18-11-12-19-16-7-2-1-3-8-16/h1-8,13H,9-12,17H2
InChIKeyKOBAHTZXTJVBLO-UHFFFAOYSA-N
MW273.40 g/mol
LogP3.36
Rot. Bonds7

About 2-[3-(2-phenylsulfanylethoxy)phenyl]ethanamine

2-[3-(2-phenylsulfanylethoxy)phenyl]ethanamine (PubChem CID 79228830) has the molecular formula C16H19NOS and a molecular weight of 273.40 g/mol. Its IUPAC name is 2-[3-(2-phenylsulfanylethoxy)phenyl]ethanamine.

Molecular Properties

Compound Name2-[3-(2-phenylsulfanylethoxy)phenyl]ethanamine
PubChem CID79228830
Molecular FormulaC16H19NOS
Molecular Weight273.40 g/mol
Exact Mass273.12
IUPAC Name2-[3-(2-phenylsulfanylethoxy)phenyl]ethanamine
SMILESNCCc1cccc(OCCSc2ccccc2)c1
InChIInChI=1S/C16H19NOS/c17-10-9-14-5-4-6-15(13-14)18-11-12-19-16-7-2-1-3-8-16/h1-8,13H,9-12,17H2
InChIKeyKOBAHTZXTJVBLO-UHFFFAOYSA-N
XLogP3.36
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[3-(2-fluoroethoxy)phenyl]ethanamine
CID 80693684
2-[3-fluoro-4-(2-phenylsulfanylethoxy)phenyl]ethanamine
CID 107692627
4-(2-phenylsulfanylethoxy)benzene-1,2-diamine
CID 21496504
2-[3-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]ethanamine
CID 22681607
N,N-dimethyl-3-(2-phenylsulfanylethoxy)aniline
CID 79403547
[3-[2-(2-bromophenyl)sulfanylethoxy]phenyl]methanamine
CID 43529927
2-methyl-4-(2-phenylsulfanylethoxy)aniline
CID 79211754
2-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanamine
CID 54961021
2-[3-[[3-(2-aminoethyl)phenyl]disulfanyl]phenyl]ethanamine
CID 57001388
[3-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)ethoxy]phenyl]methanamine
CID 43530717
1-(2-methoxyethyl)-4-(2-phenylsulfanylethoxy)benzene
CID 79403925
2-[5-methyl-2-(2-phenylsulfanylethoxy)phenyl]ethanamine
CID 79227935

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-phenylsulfanylethoxy)phenyl]ethanamine?
The IUPAC name of 2-[3-(2-phenylsulfanylethoxy)phenyl]ethanamine (CID 79228830) is 2-[3-(2-phenylsulfanylethoxy)phenyl]ethanamine.
What is the SMILES notation for 2-[3-(2-phenylsulfanylethoxy)phenyl]ethanamine?
The canonical SMILES for 2-[3-(2-phenylsulfanylethoxy)phenyl]ethanamine is NCCc1cccc(OCCSc2ccccc2)c1.
What is the InChIKey of 2-[3-(2-phenylsulfanylethoxy)phenyl]ethanamine?
The InChIKey is KOBAHTZXTJVBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NOS/c17-10-9-14-5-4-6-15(13-14)18-11-12-19-16-7-2-1-3-8-16/h1-8,13H,9-12,17H2.
What are the key properties of 2-[3-(2-phenylsulfanylethoxy)phenyl]ethanamine?
2-[3-(2-phenylsulfanylethoxy)phenyl]ethanamine has a molecular weight of 273.40 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-phenylsulfanylethoxy)phenyl]ethanamine is sourced from PubChem (CID 79228830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).