2-[(2-chloro-5-fluorophenyl)methylsulfanyl]-4-ethoxyaniline

C15H15ClFNOS — CID 102616343

IUPAC2-[(2-chloro-5-fluorophenyl)methylsulfanyl]-4-ethoxyaniline
SMILESCCOc1ccc(N)c(SCc2cc(F)ccc2Cl)c1
InChIInChI=1S/C15H15ClFNOS/c1-2-19-12-4-6-14(18)15(8-12)20-9-10-7-11(17)3-5-13(10)16/h3-8H,2,9,18H2,1H3
InChIKeyBSMOIMWYNCDWDC-UHFFFAOYSA-N
MW311.81 g/mol
LogP4.75
Rot. Bonds5

About 2-[(2-chloro-5-fluorophenyl)methylsulfanyl]-4-ethoxyaniline

2-[(2-chloro-5-fluorophenyl)methylsulfanyl]-4-ethoxyaniline (PubChem CID 102616343) has the molecular formula C15H15ClFNOS and a molecular weight of 311.81 g/mol. Its IUPAC name is 2-[(2-chloro-5-fluorophenyl)methylsulfanyl]-4-ethoxyaniline.

Molecular Properties

Compound Name2-[(2-chloro-5-fluorophenyl)methylsulfanyl]-4-ethoxyaniline
PubChem CID102616343
Molecular FormulaC15H15ClFNOS
Molecular Weight311.81 g/mol
Exact Mass311.05
IUPAC Name2-[(2-chloro-5-fluorophenyl)methylsulfanyl]-4-ethoxyaniline
SMILESCCOc1ccc(N)c(SCc2cc(F)ccc2Cl)c1
InChIInChI=1S/C15H15ClFNOS/c1-2-19-12-4-6-14(18)15(8-12)20-9-10-7-11(17)3-5-13(10)16/h3-8H,2,9,18H2,1H3
InChIKeyBSMOIMWYNCDWDC-UHFFFAOYSA-N
XLogP4.75
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 54.75
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-ethoxy-2-[(2-methoxyphenyl)methylsulfanyl]aniline
CID 79518905
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-ethoxyaniline
CID 79527237
2-[(2-ethoxyphenyl)methylsulfanyl]-4-fluoroaniline
CID 79143702
2-[(3,4-dimethylphenyl)methylsulfanyl]-4-ethoxyaniline
CID 79526573
4-chloro-2-[(4-ethoxyphenyl)methylsulfanyl]aniline
CID 79528049
4-chloro-2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]aniline
CID 79527710
2-[(2,5-dimethoxyphenyl)methylsulfanyl]-4-fluoroaniline
CID 79148966
2-[(5-bromothiophen-3-yl)methylsulfanyl]-4-ethoxyaniline
CID 79526574
4-[(2-chloro-5-fluorophenyl)methoxy]-2-fluoroaniline
CID 102615048
2-[(4-fluorophenyl)methylsulfanyl]-4-methoxyaniline
CID 79519098
4-chloro-2-[(2-ethoxyphenyl)methylsulfanyl]aniline
CID 79527895
2-(2-amino-5-ethoxyphenyl)sulfanyl-2-fluoroacetic acid
CID 79512385

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-5-fluorophenyl)methylsulfanyl]-4-ethoxyaniline?
The IUPAC name of 2-[(2-chloro-5-fluorophenyl)methylsulfanyl]-4-ethoxyaniline (CID 102616343) is 2-[(2-chloro-5-fluorophenyl)methylsulfanyl]-4-ethoxyaniline.
What is the SMILES notation for 2-[(2-chloro-5-fluorophenyl)methylsulfanyl]-4-ethoxyaniline?
The canonical SMILES for 2-[(2-chloro-5-fluorophenyl)methylsulfanyl]-4-ethoxyaniline is CCOc1ccc(N)c(SCc2cc(F)ccc2Cl)c1.
What is the InChIKey of 2-[(2-chloro-5-fluorophenyl)methylsulfanyl]-4-ethoxyaniline?
The InChIKey is BSMOIMWYNCDWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClFNOS/c1-2-19-12-4-6-14(18)15(8-12)20-9-10-7-11(17)3-5-13(10)16/h3-8H,2,9,18H2,1H3.
What are the key properties of 2-[(2-chloro-5-fluorophenyl)methylsulfanyl]-4-ethoxyaniline?
2-[(2-chloro-5-fluorophenyl)methylsulfanyl]-4-ethoxyaniline has a molecular weight of 311.81 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-5-fluorophenyl)methylsulfanyl]-4-ethoxyaniline is sourced from PubChem (CID 102616343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).