2-[(2-fluoro-3-methoxyphenyl)methylsulfinyl]-5-methylaniline

C15H16FNO2S — CID 104795741

IUPAC2-[(2-fluoro-3-methoxyphenyl)methylsulfinyl]-5-methylaniline
SMILESCOc1cccc(CS(=O)c2ccc(C)cc2N)c1F
InChIInChI=1S/C15H16FNO2S/c1-10-6-7-14(12(17)8-10)20(18)9-11-4-3-5-13(19-2)15(11)16/h3-8H,9,17H2,1-2H3
InChIKeyMNJUJCUFJCPERV-UHFFFAOYSA-N
MW293.36 g/mol
LogP3.03
Rot. Bonds4

About 2-[(2-fluoro-3-methoxyphenyl)methylsulfinyl]-5-methylaniline

2-[(2-fluoro-3-methoxyphenyl)methylsulfinyl]-5-methylaniline (PubChem CID 104795741) has the molecular formula C15H16FNO2S and a molecular weight of 293.36 g/mol. Its IUPAC name is 2-[(2-fluoro-3-methoxyphenyl)methylsulfinyl]-5-methylaniline.

Molecular Properties

Compound Name2-[(2-fluoro-3-methoxyphenyl)methylsulfinyl]-5-methylaniline
PubChem CID104795741
Molecular FormulaC15H16FNO2S
Molecular Weight293.36 g/mol
Exact Mass293.09
IUPAC Name2-[(2-fluoro-3-methoxyphenyl)methylsulfinyl]-5-methylaniline
SMILESCOc1cccc(CS(=O)c2ccc(C)cc2N)c1F
InChIInChI=1S/C15H16FNO2S/c1-10-6-7-14(12(17)8-10)20(18)9-11-4-3-5-13(19-2)15(11)16/h3-8H,9,17H2,1-2H3
InChIKeyMNJUJCUFJCPERV-UHFFFAOYSA-N
XLogP3.03
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 53.03
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-methoxy-5-methylphenyl)methylsulfinyl]-5-methylaniline
CID 81181331
4-fluoro-2-[(2-methoxy-5-methylphenyl)methylsulfinyl]aniline
CID 81182817
5-chloro-2-[(2-methoxyphenyl)methylsulfinyl]aniline
CID 81176075
2-[(3-chloro-2-fluorophenyl)methylsulfinyl]-5-fluoroaniline
CID 102864583
2-[(2-amino-4-methylphenyl)sulfinylmethyl]benzonitrile
CID 81180697
2-[(2-chloro-4-methylphenyl)methylsulfinyl]-5-methylaniline
CID 106870995
5-fluoro-2-[(5-fluoro-2-methylphenyl)methylsulfinyl]aniline
CID 105376341
2-fluoro-3-[(3-methylphenyl)sulfinylmethyl]aniline
CID 107350479
3-[(2-fluoro-3-methoxyphenyl)methylsulfinyl]benzoic acid
CID 104794335
2-[(5-fluoro-2-methylphenyl)methylsulfinyl]-4-methylaniline
CID 105376353
2-[(3-bromo-2,6-difluorophenyl)methylsulfinyl]-5-methylaniline
CID 106273391
2-[(2-fluoro-3-methoxyphenyl)methylsulfinyl]propanoic acid
CID 104794331

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluoro-3-methoxyphenyl)methylsulfinyl]-5-methylaniline?
The IUPAC name of 2-[(2-fluoro-3-methoxyphenyl)methylsulfinyl]-5-methylaniline (CID 104795741) is 2-[(2-fluoro-3-methoxyphenyl)methylsulfinyl]-5-methylaniline.
What is the SMILES notation for 2-[(2-fluoro-3-methoxyphenyl)methylsulfinyl]-5-methylaniline?
The canonical SMILES for 2-[(2-fluoro-3-methoxyphenyl)methylsulfinyl]-5-methylaniline is COc1cccc(CS(=O)c2ccc(C)cc2N)c1F.
What is the InChIKey of 2-[(2-fluoro-3-methoxyphenyl)methylsulfinyl]-5-methylaniline?
The InChIKey is MNJUJCUFJCPERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO2S/c1-10-6-7-14(12(17)8-10)20(18)9-11-4-3-5-13(19-2)15(11)16/h3-8H,9,17H2,1-2H3.
What are the key properties of 2-[(2-fluoro-3-methoxyphenyl)methylsulfinyl]-5-methylaniline?
2-[(2-fluoro-3-methoxyphenyl)methylsulfinyl]-5-methylaniline has a molecular weight of 293.36 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluoro-3-methoxyphenyl)methylsulfinyl]-5-methylaniline is sourced from PubChem (CID 104795741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).