4-chloro-2-[(4-ethoxyphenyl)methylsulfanyl]aniline

C15H16ClNOS — CID 79528049

IUPAC4-chloro-2-[(4-ethoxyphenyl)methylsulfanyl]aniline
SMILESCCOc1ccc(CSc2cc(Cl)ccc2N)cc1
InChIInChI=1S/C15H16ClNOS/c1-2-18-13-6-3-11(4-7-13)10-19-15-9-12(16)5-8-14(15)17/h3-9H,2,10,17H2,1H3
InChIKeyRWMKKXDFMNFSMY-UHFFFAOYSA-N
MW293.82 g/mol
LogP4.61
Rot. Bonds5

About 4-chloro-2-[(4-ethoxyphenyl)methylsulfanyl]aniline

4-chloro-2-[(4-ethoxyphenyl)methylsulfanyl]aniline (PubChem CID 79528049) has the molecular formula C15H16ClNOS and a molecular weight of 293.82 g/mol. Its IUPAC name is 4-chloro-2-[(4-ethoxyphenyl)methylsulfanyl]aniline.

Molecular Properties

Compound Name4-chloro-2-[(4-ethoxyphenyl)methylsulfanyl]aniline
PubChem CID79528049
Molecular FormulaC15H16ClNOS
Molecular Weight293.82 g/mol
Exact Mass293.06
IUPAC Name4-chloro-2-[(4-ethoxyphenyl)methylsulfanyl]aniline
SMILESCCOc1ccc(CSc2cc(Cl)ccc2N)cc1
InChIInChI=1S/C15H16ClNOS/c1-2-18-13-6-3-11(4-7-13)10-19-15-9-12(16)5-8-14(15)17/h3-9H,2,10,17H2,1H3
InChIKeyRWMKKXDFMNFSMY-UHFFFAOYSA-N
XLogP4.61
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 ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]aniline
CID 79525137
2-[(3,4-dimethylphenyl)methylsulfanyl]-4-ethoxyaniline
CID 79526573
4-chloro-2-[(2-ethoxyphenyl)methylsulfanyl]aniline
CID 79527895
4-[(2-amino-5-chlorophenyl)sulfanylmethyl]benzamide
CID 79528043
2-[(4-chlorophenyl)methylsulfanyl]-4-fluoroaniline
CID 79147531
2-[(2-chloro-5-fluorophenyl)methylsulfanyl]-4-ethoxyaniline
CID 102616343
2-[(5-bromothiophen-3-yl)methylsulfanyl]-4-ethoxyaniline
CID 79526574
4-methoxy-2-[(4-propan-2-ylphenyl)methylsulfanyl]aniline
CID 79519175
4-chloro-2-[(2,5-dimethoxyphenyl)methylsulfanyl]aniline
CID 79527794
4-fluoro-2-[(4-methoxyphenyl)methylsulfanyl]aniline
CID 79148342
4-[(2-amino-5-ethoxyphenyl)sulfanylmethyl]pyridine-2-carbonitrile
CID 79527013
2-[(4-fluorophenyl)methylsulfanyl]-4-methoxyaniline
CID 79519098

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(4-ethoxyphenyl)methylsulfanyl]aniline?
The IUPAC name of 4-chloro-2-[(4-ethoxyphenyl)methylsulfanyl]aniline (CID 79528049) is 4-chloro-2-[(4-ethoxyphenyl)methylsulfanyl]aniline.
What is the SMILES notation for 4-chloro-2-[(4-ethoxyphenyl)methylsulfanyl]aniline?
The canonical SMILES for 4-chloro-2-[(4-ethoxyphenyl)methylsulfanyl]aniline is CCOc1ccc(CSc2cc(Cl)ccc2N)cc1.
What is the InChIKey of 4-chloro-2-[(4-ethoxyphenyl)methylsulfanyl]aniline?
The InChIKey is RWMKKXDFMNFSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNOS/c1-2-18-13-6-3-11(4-7-13)10-19-15-9-12(16)5-8-14(15)17/h3-9H,2,10,17H2,1H3.
What are the key properties of 4-chloro-2-[(4-ethoxyphenyl)methylsulfanyl]aniline?
4-chloro-2-[(4-ethoxyphenyl)methylsulfanyl]aniline has a molecular weight of 293.82 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(4-ethoxyphenyl)methylsulfanyl]aniline is sourced from PubChem (CID 79528049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).