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

C15H16ClNOS — CID 79527895

IUPAC4-chloro-2-[(2-ethoxyphenyl)methylsulfanyl]aniline
SMILESCCOc1ccccc1CSc1cc(Cl)ccc1N
InChIInChI=1S/C15H16ClNOS/c1-2-18-14-6-4-3-5-11(14)10-19-15-9-12(16)7-8-13(15)17/h3-9H,2,10,17H2,1H3
InChIKeyMWTYVPXYTCIUPN-UHFFFAOYSA-N
MW293.82 g/mol
LogP4.61
Rot. Bonds5

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

4-chloro-2-[(2-ethoxyphenyl)methylsulfanyl]aniline (PubChem CID 79527895) has the molecular formula C15H16ClNOS and a molecular weight of 293.82 g/mol. Its IUPAC name is 4-chloro-2-[(2-ethoxyphenyl)methylsulfanyl]aniline.

Molecular Properties

Compound Name4-chloro-2-[(2-ethoxyphenyl)methylsulfanyl]aniline
PubChem CID79527895
Molecular FormulaC15H16ClNOS
Molecular Weight293.82 g/mol
Exact Mass293.06
IUPAC Name4-chloro-2-[(2-ethoxyphenyl)methylsulfanyl]aniline
SMILESCCOc1ccccc1CSc1cc(Cl)ccc1N
InChIInChI=1S/C15H16ClNOS/c1-2-18-14-6-4-3-5-11(14)10-19-15-9-12(16)7-8-13(15)17/h3-9H,2,10,17H2,1H3
InChIKeyMWTYVPXYTCIUPN-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

2-[(2-ethoxyphenyl)methylsulfanyl]-4-fluoroaniline
CID 79143702
4-ethoxy-2-[(2-methoxyphenyl)methylsulfanyl]aniline
CID 79518905
2-[(2-ethoxyphenyl)methylsulfanyl]-5-fluoroaniline
CID 43303935
4-chloro-2-[(4-ethoxyphenyl)methylsulfanyl]aniline
CID 79528049
4-chloro-2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]aniline
CID 79527710
4-chloro-2-(quinolin-4-ylmethylsulfanyl)aniline
CID 79529000
4-chloro-2-[(2,5-dimethoxyphenyl)methylsulfanyl]aniline
CID 79527794
4-chloro-2-[2-(2-chlorophenoxy)ethylsulfanyl]aniline
CID 79527874
4-chloro-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]aniline
CID 79525137
4-chloro-2-[2-(2-fluorophenoxy)ethylsulfanyl]aniline
CID 79527953
2,5-dichloroaniline;2-ethoxyaniline
CID 19102396
4-chloro-2-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]aniline
CID 116519589

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(2-ethoxyphenyl)methylsulfanyl]aniline?
The IUPAC name of 4-chloro-2-[(2-ethoxyphenyl)methylsulfanyl]aniline (CID 79527895) is 4-chloro-2-[(2-ethoxyphenyl)methylsulfanyl]aniline.
What is the SMILES notation for 4-chloro-2-[(2-ethoxyphenyl)methylsulfanyl]aniline?
The canonical SMILES for 4-chloro-2-[(2-ethoxyphenyl)methylsulfanyl]aniline is CCOc1ccccc1CSc1cc(Cl)ccc1N.
What is the InChIKey of 4-chloro-2-[(2-ethoxyphenyl)methylsulfanyl]aniline?
The InChIKey is MWTYVPXYTCIUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNOS/c1-2-18-14-6-4-3-5-11(14)10-19-15-9-12(16)7-8-13(15)17/h3-9H,2,10,17H2,1H3.
What are the key properties of 4-chloro-2-[(2-ethoxyphenyl)methylsulfanyl]aniline?
4-chloro-2-[(2-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-[(2-ethoxyphenyl)methylsulfanyl]aniline is sourced from PubChem (CID 79527895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).