2-[(3-fluoro-4-methoxyphenyl)methylsulfinyl]aniline

C14H14FNO2S — CID 61368245

IUPAC2-[(3-fluoro-4-methoxyphenyl)methylsulfinyl]aniline
SMILESCOc1ccc(CS(=O)c2ccccc2N)cc1F
InChIInChI=1S/C14H14FNO2S/c1-18-13-7-6-10(8-11(13)15)9-19(17)14-5-3-2-4-12(14)16/h2-8H,9,16H2,1H3
InChIKeyRXWSXIBCXSYXRT-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.72
Rot. Bonds4

About 2-[(3-fluoro-4-methoxyphenyl)methylsulfinyl]aniline

2-[(3-fluoro-4-methoxyphenyl)methylsulfinyl]aniline (PubChem CID 61368245) has the molecular formula C14H14FNO2S and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-[(3-fluoro-4-methoxyphenyl)methylsulfinyl]aniline.

Molecular Properties

Compound Name2-[(3-fluoro-4-methoxyphenyl)methylsulfinyl]aniline
PubChem CID61368245
Molecular FormulaC14H14FNO2S
Molecular Weight279.34 g/mol
Exact Mass279.07
IUPAC Name2-[(3-fluoro-4-methoxyphenyl)methylsulfinyl]aniline
SMILESCOc1ccc(CS(=O)c2ccccc2N)cc1F
InChIInChI=1S/C14H14FNO2S/c1-18-13-7-6-10(8-11(13)15)9-19(17)14-5-3-2-4-12(14)16/h2-8H,9,16H2,1H3
InChIKeyRXWSXIBCXSYXRT-UHFFFAOYSA-N
XLogP2.72
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-4-methoxyphenyl)methylsulfinyl]aniline?
The IUPAC name of 2-[(3-fluoro-4-methoxyphenyl)methylsulfinyl]aniline (CID 61368245) is 2-[(3-fluoro-4-methoxyphenyl)methylsulfinyl]aniline.
What is the SMILES notation for 2-[(3-fluoro-4-methoxyphenyl)methylsulfinyl]aniline?
The canonical SMILES for 2-[(3-fluoro-4-methoxyphenyl)methylsulfinyl]aniline is COc1ccc(CS(=O)c2ccccc2N)cc1F.
What is the InChIKey of 2-[(3-fluoro-4-methoxyphenyl)methylsulfinyl]aniline?
The InChIKey is RXWSXIBCXSYXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO2S/c1-18-13-7-6-10(8-11(13)15)9-19(17)14-5-3-2-4-12(14)16/h2-8H,9,16H2,1H3.
What are the key properties of 2-[(3-fluoro-4-methoxyphenyl)methylsulfinyl]aniline?
2-[(3-fluoro-4-methoxyphenyl)methylsulfinyl]aniline has a molecular weight of 279.34 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-4-methoxyphenyl)methylsulfinyl]aniline is sourced from PubChem (CID 61368245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).