5-fluoro-4-methoxy-2-[(2-methylphenyl)methylsulfanyl]aniline

C15H16FNOS — CID 55217432

IUPAC5-fluoro-4-methoxy-2-[(2-methylphenyl)methylsulfanyl]aniline
SMILESCOc1cc(SCc2ccccc2C)c(N)cc1F
InChIInChI=1S/C15H16FNOS/c1-10-5-3-4-6-11(10)9-19-15-8-14(18-2)12(16)7-13(15)17/h3-8H,9,17H2,1-2H3
InChIKeyUIMIGOPRURVMOW-UHFFFAOYSA-N
MW277.36 g/mol
LogP4.02
Rot. Bonds4

About 5-fluoro-4-methoxy-2-[(2-methylphenyl)methylsulfanyl]aniline

5-fluoro-4-methoxy-2-[(2-methylphenyl)methylsulfanyl]aniline (PubChem CID 55217432) has the molecular formula C15H16FNOS and a molecular weight of 277.36 g/mol. Its IUPAC name is 5-fluoro-4-methoxy-2-[(2-methylphenyl)methylsulfanyl]aniline.

Molecular Properties

Compound Name5-fluoro-4-methoxy-2-[(2-methylphenyl)methylsulfanyl]aniline
PubChem CID55217432
Molecular FormulaC15H16FNOS
Molecular Weight277.36 g/mol
Exact Mass277.09
IUPAC Name5-fluoro-4-methoxy-2-[(2-methylphenyl)methylsulfanyl]aniline
SMILESCOc1cc(SCc2ccccc2C)c(N)cc1F
InChIInChI=1S/C15H16FNOS/c1-10-5-3-4-6-11(10)9-19-15-8-14(18-2)12(16)7-13(15)17/h3-8H,9,17H2,1-2H3
InChIKeyUIMIGOPRURVMOW-UHFFFAOYSA-N
XLogP4.02
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 54.02
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

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CID 80457171
4-Methoxy-2-(methylthio)aniline
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CID 12770209
2-[(1R)-1-(3-methoxyphenyl)prop-2-enyl]sulfanylaniline
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2-Fluoro-4-(4'-methoxybenzylmercapto)aniline
CID 18333615
3-Fluoro-4-[(4-methoxyphenyl)methylsulfanyl]aniline
CID 43303859
2-[(3,4-Dimethoxyphenyl)methylsulfanyl]-5-fluoroaniline
CID 43304400
1-(2-Amino-5-phenoxyphenyl)sulfanyl-1-(3-fluoro-4-methoxyphenyl)propan-2-ol
CID 57288416
2-Fluoro-5-[2-(2-fluoro-6-methoxyphenyl)propan-2-ylsulfanyl]aniline
CID 58021952
5-[2-(2,3-Difluoro-6-methoxyphenyl)propan-2-ylsulfanyl]-2-fluoroaniline
CID 58021958
2-Fluoro-5-[(2-methoxyphenyl)methylsulfanyl]aniline
CID 58021989

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-methoxy-2-[(2-methylphenyl)methylsulfanyl]aniline?
The IUPAC name of 5-fluoro-4-methoxy-2-[(2-methylphenyl)methylsulfanyl]aniline (CID 55217432) is 5-fluoro-4-methoxy-2-[(2-methylphenyl)methylsulfanyl]aniline.
What is the SMILES notation for 5-fluoro-4-methoxy-2-[(2-methylphenyl)methylsulfanyl]aniline?
The canonical SMILES for 5-fluoro-4-methoxy-2-[(2-methylphenyl)methylsulfanyl]aniline is COc1cc(SCc2ccccc2C)c(N)cc1F.
What is the InChIKey of 5-fluoro-4-methoxy-2-[(2-methylphenyl)methylsulfanyl]aniline?
The InChIKey is UIMIGOPRURVMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNOS/c1-10-5-3-4-6-11(10)9-19-15-8-14(18-2)12(16)7-13(15)17/h3-8H,9,17H2,1-2H3.
What are the key properties of 5-fluoro-4-methoxy-2-[(2-methylphenyl)methylsulfanyl]aniline?
5-fluoro-4-methoxy-2-[(2-methylphenyl)methylsulfanyl]aniline has a molecular weight of 277.36 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-methoxy-2-[(2-methylphenyl)methylsulfanyl]aniline is sourced from PubChem (CID 55217432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).