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

C15H16ClNOS — CID 43303136

IUPAC4-[2-(3-chlorophenoxy)ethylsulfanyl]-3-methylaniline
SMILESCc1cc(N)ccc1SCCOc1cccc(Cl)c1
InChIInChI=1S/C15H16ClNOS/c1-11-9-13(17)5-6-15(11)19-8-7-18-14-4-2-3-12(16)10-14/h2-6,9-10H,7-8,17H2,1H3
InChIKeyUIBSCDBCCCNZDV-UHFFFAOYSA-N
MW293.82 g/mol
LogP4.40
Rot. Bonds5

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

4-[2-(3-chlorophenoxy)ethylsulfanyl]-3-methylaniline (PubChem CID 43303136) has the molecular formula C15H16ClNOS and a molecular weight of 293.82 g/mol. Its IUPAC name is 4-[2-(3-chlorophenoxy)ethylsulfanyl]-3-methylaniline.

Molecular Properties

Compound Name4-[2-(3-chlorophenoxy)ethylsulfanyl]-3-methylaniline
PubChem CID43303136
Molecular FormulaC15H16ClNOS
Molecular Weight293.82 g/mol
Exact Mass293.06
IUPAC Name4-[2-(3-chlorophenoxy)ethylsulfanyl]-3-methylaniline
SMILESCc1cc(N)ccc1SCCOc1cccc(Cl)c1
InChIInChI=1S/C15H16ClNOS/c1-11-9-13(17)5-6-15(11)19-8-7-18-14-4-2-3-12(16)10-14/h2-6,9-10H,7-8,17H2,1H3
InChIKeyUIBSCDBCCCNZDV-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

1-[2-(3-chlorophenoxy)ethylsulfanyl]propan-2-amine
CID 66219215
2-methyl-6-[2-(3-methylphenoxy)ethylsulfanyl]aniline
CID 79147343
4-[2-(2,5-dichlorophenyl)sulfanylethoxy]aniline
CID 43366280
4-(2-butoxyethylsulfanyl)-3-methylaniline
CID 61482896
2-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole
CID 112777738
2-[2-(3-chlorophenoxy)ethylsulfanyl]-4-methyl-1,3-thiazole
CID 47096462
N-(5-amino-2-methylphenyl)-3-(3-chlorophenoxy)propanamide
CID 28516547
(2R)-2-[2-(3-chlorophenoxy)ethylsulfanyl]propanamide
CID 94192884
3-[2-(2-chlorophenoxy)ethylsulfanyl]-4-methylaniline
CID 79140785
5-amino-N-[3-(3-chlorophenoxy)propyl]-N,2-dimethylbenzamide
CID 120624386
4-chloro-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]aniline
CID 79525137
4-chloro-3-[3-(3,4-dimethylphenoxy)propylsulfanyl]aniline
CID 79128599

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-chlorophenoxy)ethylsulfanyl]-3-methylaniline?
The IUPAC name of 4-[2-(3-chlorophenoxy)ethylsulfanyl]-3-methylaniline (CID 43303136) is 4-[2-(3-chlorophenoxy)ethylsulfanyl]-3-methylaniline.
What is the SMILES notation for 4-[2-(3-chlorophenoxy)ethylsulfanyl]-3-methylaniline?
The canonical SMILES for 4-[2-(3-chlorophenoxy)ethylsulfanyl]-3-methylaniline is Cc1cc(N)ccc1SCCOc1cccc(Cl)c1.
What is the InChIKey of 4-[2-(3-chlorophenoxy)ethylsulfanyl]-3-methylaniline?
The InChIKey is UIBSCDBCCCNZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNOS/c1-11-9-13(17)5-6-15(11)19-8-7-18-14-4-2-3-12(16)10-14/h2-6,9-10H,7-8,17H2,1H3.
What are the key properties of 4-[2-(3-chlorophenoxy)ethylsulfanyl]-3-methylaniline?
4-[2-(3-chlorophenoxy)ethylsulfanyl]-3-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 4-[2-(3-chlorophenoxy)ethylsulfanyl]-3-methylaniline is sourced from PubChem (CID 43303136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).