2-(3,4-dimethylphenyl)sulfanyl-4-ethoxy-5-fluoroaniline

C16H18FNOS — CID 63592367

IUPAC2-(3,4-dimethylphenyl)sulfanyl-4-ethoxy-5-fluoroaniline
SMILESCCOc1cc(Sc2ccc(C)c(C)c2)c(N)cc1F
InChIInChI=1S/C16H18FNOS/c1-4-19-15-9-16(14(18)8-13(15)17)20-12-6-5-10(2)11(3)7-12/h5-9H,4,18H2,1-3H3
InChIKeyPWSHKPXFGXPWMR-UHFFFAOYSA-N
MW291.39 g/mol
LogP4.57
Rot. Bonds4

About 2-(3,4-dimethylphenyl)sulfanyl-4-ethoxy-5-fluoroaniline

2-(3,4-dimethylphenyl)sulfanyl-4-ethoxy-5-fluoroaniline (PubChem CID 63592367) has the molecular formula C16H18FNOS and a molecular weight of 291.39 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)sulfanyl-4-ethoxy-5-fluoroaniline.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)sulfanyl-4-ethoxy-5-fluoroaniline
PubChem CID63592367
Molecular FormulaC16H18FNOS
Molecular Weight291.39 g/mol
Exact Mass291.11
IUPAC Name2-(3,4-dimethylphenyl)sulfanyl-4-ethoxy-5-fluoroaniline
SMILESCCOc1cc(Sc2ccc(C)c(C)c2)c(N)cc1F
InChIInChI=1S/C16H18FNOS/c1-4-19-15-9-16(14(18)8-13(15)17)20-12-6-5-10(2)11(3)7-12/h5-9H,4,18H2,1-3H3
InChIKeyPWSHKPXFGXPWMR-UHFFFAOYSA-N
XLogP4.57
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 54.57
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-(3,4-dimethylphenyl)sulfanyl-4-ethoxy-5-fluoroaniline?
The IUPAC name of 2-(3,4-dimethylphenyl)sulfanyl-4-ethoxy-5-fluoroaniline (CID 63592367) is 2-(3,4-dimethylphenyl)sulfanyl-4-ethoxy-5-fluoroaniline.
What is the SMILES notation for 2-(3,4-dimethylphenyl)sulfanyl-4-ethoxy-5-fluoroaniline?
The canonical SMILES for 2-(3,4-dimethylphenyl)sulfanyl-4-ethoxy-5-fluoroaniline is CCOc1cc(Sc2ccc(C)c(C)c2)c(N)cc1F.
What is the InChIKey of 2-(3,4-dimethylphenyl)sulfanyl-4-ethoxy-5-fluoroaniline?
The InChIKey is PWSHKPXFGXPWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNOS/c1-4-19-15-9-16(14(18)8-13(15)17)20-12-6-5-10(2)11(3)7-12/h5-9H,4,18H2,1-3H3.
What are the key properties of 2-(3,4-dimethylphenyl)sulfanyl-4-ethoxy-5-fluoroaniline?
2-(3,4-dimethylphenyl)sulfanyl-4-ethoxy-5-fluoroaniline has a molecular weight of 291.39 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)sulfanyl-4-ethoxy-5-fluoroaniline is sourced from PubChem (CID 63592367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).