3-[2-(2-chlorophenoxy)ethylsulfanyl]-4-methylaniline

C15H16ClNOS — CID 79140785

IUPAC3-[2-(2-chlorophenoxy)ethylsulfanyl]-4-methylaniline
SMILESCc1ccc(N)cc1SCCOc1ccccc1Cl
InChIInChI=1S/C15H16ClNOS/c1-11-6-7-12(17)10-15(11)19-9-8-18-14-5-3-2-4-13(14)16/h2-7,10H,8-9,17H2,1H3
InChIKeyNPEAAKVUNIHBMW-UHFFFAOYSA-N
MW293.82 g/mol
LogP4.40
Rot. Bonds5

About 3-[2-(2-chlorophenoxy)ethylsulfanyl]-4-methylaniline

3-[2-(2-chlorophenoxy)ethylsulfanyl]-4-methylaniline (PubChem CID 79140785) has the molecular formula C15H16ClNOS and a molecular weight of 293.82 g/mol. Its IUPAC name is 3-[2-(2-chlorophenoxy)ethylsulfanyl]-4-methylaniline.

Molecular Properties

Compound Name3-[2-(2-chlorophenoxy)ethylsulfanyl]-4-methylaniline
PubChem CID79140785
Molecular FormulaC15H16ClNOS
Molecular Weight293.82 g/mol
Exact Mass293.06
IUPAC Name3-[2-(2-chlorophenoxy)ethylsulfanyl]-4-methylaniline
SMILESCc1ccc(N)cc1SCCOc1ccccc1Cl
InChIInChI=1S/C15H16ClNOS/c1-11-6-7-12(17)10-15(11)19-9-8-18-14-5-3-2-4-13(14)16/h2-7,10H,8-9,17H2,1H3
InChIKeyNPEAAKVUNIHBMW-UHFFFAOYSA-N
XLogP4.40
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.82
LogP ≤ 54.40
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

3-[2-(2-ethoxyphenoxy)ethylsulfanyl]-4-methylaniline
CID 79129304
3-[2-(2-fluorophenoxy)ethylsulfanyl]-4-methylaniline
CID 79141443
3-[2-(2-chlorophenoxy)ethoxy]-4-methylaniline
CID 39377062
4-chloro-2-[2-(2-chlorophenoxy)ethylsulfanyl]aniline
CID 79527874
2-[2-(2-chlorophenoxy)ethylsulfanyl]-3H-benzimidazol-5-amine
CID 115979978
2-[2-(5-amino-2-methylphenyl)sulfanylethoxy]ethanol
CID 79140895
3-(3-methoxypropylsulfanyl)-4-methylaniline
CID 63857550
3-(2-chlorophenyl)sulfanyl-4-methylaniline
CID 62590920
3-(4-methoxybutylsulfanyl)-4-methylaniline
CID 104647868
1-[2-(2-chlorophenoxy)ethylsulfanyl]propan-2-amine
CID 66218937
2-(2-chlorophenoxy)ethyl N'-methylcarbamimidothioate
CID 8776329
4-chloro-3-[3-(3,4-dimethylphenoxy)propylsulfanyl]aniline
CID 79128599

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-chlorophenoxy)ethylsulfanyl]-4-methylaniline?
The IUPAC name of 3-[2-(2-chlorophenoxy)ethylsulfanyl]-4-methylaniline (CID 79140785) is 3-[2-(2-chlorophenoxy)ethylsulfanyl]-4-methylaniline.
What is the SMILES notation for 3-[2-(2-chlorophenoxy)ethylsulfanyl]-4-methylaniline?
The canonical SMILES for 3-[2-(2-chlorophenoxy)ethylsulfanyl]-4-methylaniline is Cc1ccc(N)cc1SCCOc1ccccc1Cl.
What is the InChIKey of 3-[2-(2-chlorophenoxy)ethylsulfanyl]-4-methylaniline?
The InChIKey is NPEAAKVUNIHBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNOS/c1-11-6-7-12(17)10-15(11)19-9-8-18-14-5-3-2-4-13(14)16/h2-7,10H,8-9,17H2,1H3.
What are the key properties of 3-[2-(2-chlorophenoxy)ethylsulfanyl]-4-methylaniline?
3-[2-(2-chlorophenoxy)ethylsulfanyl]-4-methylaniline has a molecular weight of 293.82 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-chlorophenoxy)ethylsulfanyl]-4-methylaniline is sourced from PubChem (CID 79140785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).