2-[(2,5-dimethoxyphenyl)methylsulfanyl]-4-fluoroaniline

C15H16FNO2S — CID 79148966

IUPAC2-[(2,5-dimethoxyphenyl)methylsulfanyl]-4-fluoroaniline
SMILESCOc1ccc(OC)c(CSc2cc(F)ccc2N)c1
InChIInChI=1S/C15H16FNO2S/c1-18-12-4-6-14(19-2)10(7-12)9-20-15-8-11(16)3-5-13(15)17/h3-8H,9,17H2,1-2H3
InChIKeyAWPMMYMRVJJDIG-UHFFFAOYSA-N
MW293.36 g/mol
LogP3.72
Rot. Bonds5

About 2-[(2,5-dimethoxyphenyl)methylsulfanyl]-4-fluoroaniline

2-[(2,5-dimethoxyphenyl)methylsulfanyl]-4-fluoroaniline (PubChem CID 79148966) has the molecular formula C15H16FNO2S and a molecular weight of 293.36 g/mol. Its IUPAC name is 2-[(2,5-dimethoxyphenyl)methylsulfanyl]-4-fluoroaniline.

Molecular Properties

Compound Name2-[(2,5-dimethoxyphenyl)methylsulfanyl]-4-fluoroaniline
PubChem CID79148966
Molecular FormulaC15H16FNO2S
Molecular Weight293.36 g/mol
Exact Mass293.09
IUPAC Name2-[(2,5-dimethoxyphenyl)methylsulfanyl]-4-fluoroaniline
SMILESCOc1ccc(OC)c(CSc2cc(F)ccc2N)c1
InChIInChI=1S/C15H16FNO2S/c1-18-12-4-6-14(19-2)10(7-12)9-20-15-8-11(16)3-5-13(15)17/h3-8H,9,17H2,1-2H3
InChIKeyAWPMMYMRVJJDIG-UHFFFAOYSA-N
XLogP3.72
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]aniline
CID 79527710
4-chloro-2-[(2,5-dimethoxyphenyl)methylsulfanyl]aniline
CID 79527794
4-fluoro-2-[(4-methoxyphenyl)methylsulfanyl]aniline
CID 79148342
2-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]-4-fluoroaniline
CID 79128352
2-[(4-fluorophenyl)methylsulfanyl]-4-methoxyaniline
CID 79519098
2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-4-methylaniline
CID 79142232
5-bromo-2-[(2,5-dimethoxyphenyl)methylsulfanyl]aniline
CID 43305831
2-chloro-4-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]aniline
CID 79149364
4-ethoxy-2-[(2-methoxyphenyl)methylsulfanyl]aniline
CID 79518905
5-[(2-amino-5-fluorophenyl)sulfanylmethyl]-2-methoxybenzonitrile
CID 79147816
2-[(2-ethoxyphenyl)methylsulfanyl]-4-fluoroaniline
CID 79143702
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-methoxyaniline
CID 79518823

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethoxyphenyl)methylsulfanyl]-4-fluoroaniline?
The IUPAC name of 2-[(2,5-dimethoxyphenyl)methylsulfanyl]-4-fluoroaniline (CID 79148966) is 2-[(2,5-dimethoxyphenyl)methylsulfanyl]-4-fluoroaniline.
What is the SMILES notation for 2-[(2,5-dimethoxyphenyl)methylsulfanyl]-4-fluoroaniline?
The canonical SMILES for 2-[(2,5-dimethoxyphenyl)methylsulfanyl]-4-fluoroaniline is COc1ccc(OC)c(CSc2cc(F)ccc2N)c1.
What is the InChIKey of 2-[(2,5-dimethoxyphenyl)methylsulfanyl]-4-fluoroaniline?
The InChIKey is AWPMMYMRVJJDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO2S/c1-18-12-4-6-14(19-2)10(7-12)9-20-15-8-11(16)3-5-13(15)17/h3-8H,9,17H2,1-2H3.
What are the key properties of 2-[(2,5-dimethoxyphenyl)methylsulfanyl]-4-fluoroaniline?
2-[(2,5-dimethoxyphenyl)methylsulfanyl]-4-fluoroaniline has a molecular weight of 293.36 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethoxyphenyl)methylsulfanyl]-4-fluoroaniline is sourced from PubChem (CID 79148966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).