4-ethoxy-5-fluoro-2-(4-propan-2-ylphenyl)sulfanylaniline

C17H20FNOS — CID 63591831

IUPAC4-ethoxy-5-fluoro-2-(4-propan-2-ylphenyl)sulfanylaniline
SMILESCCOc1cc(Sc2ccc(C(C)C)cc2)c(N)cc1F
InChIInChI=1S/C17H20FNOS/c1-4-20-16-10-17(15(19)9-14(16)18)21-13-7-5-12(6-8-13)11(2)3/h5-11H,4,19H2,1-3H3
InChIKeyKENVMTMCPNISJU-UHFFFAOYSA-N
MW305.42 g/mol
LogP5.08
Rot. Bonds5

About 4-ethoxy-5-fluoro-2-(4-propan-2-ylphenyl)sulfanylaniline

4-ethoxy-5-fluoro-2-(4-propan-2-ylphenyl)sulfanylaniline (PubChem CID 63591831) has the molecular formula C17H20FNOS and a molecular weight of 305.42 g/mol. Its IUPAC name is 4-ethoxy-5-fluoro-2-(4-propan-2-ylphenyl)sulfanylaniline.

Molecular Properties

Compound Name4-ethoxy-5-fluoro-2-(4-propan-2-ylphenyl)sulfanylaniline
PubChem CID63591831
Molecular FormulaC17H20FNOS
Molecular Weight305.42 g/mol
Exact Mass305.12
IUPAC Name4-ethoxy-5-fluoro-2-(4-propan-2-ylphenyl)sulfanylaniline
SMILESCCOc1cc(Sc2ccc(C(C)C)cc2)c(N)cc1F
InChIInChI=1S/C17H20FNOS/c1-4-20-16-10-17(15(19)9-14(16)18)21-13-7-5-12(6-8-13)11(2)3/h5-11H,4,19H2,1-3H3
InChIKeyKENVMTMCPNISJU-UHFFFAOYSA-N
XLogP5.08
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.42
LogP ≤ 55.08
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 4-ethoxy-5-fluoro-2-(4-propan-2-ylphenyl)sulfanylaniline?
The IUPAC name of 4-ethoxy-5-fluoro-2-(4-propan-2-ylphenyl)sulfanylaniline (CID 63591831) is 4-ethoxy-5-fluoro-2-(4-propan-2-ylphenyl)sulfanylaniline.
What is the SMILES notation for 4-ethoxy-5-fluoro-2-(4-propan-2-ylphenyl)sulfanylaniline?
The canonical SMILES for 4-ethoxy-5-fluoro-2-(4-propan-2-ylphenyl)sulfanylaniline is CCOc1cc(Sc2ccc(C(C)C)cc2)c(N)cc1F.
What is the InChIKey of 4-ethoxy-5-fluoro-2-(4-propan-2-ylphenyl)sulfanylaniline?
The InChIKey is KENVMTMCPNISJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNOS/c1-4-20-16-10-17(15(19)9-14(16)18)21-13-7-5-12(6-8-13)11(2)3/h5-11H,4,19H2,1-3H3.
What are the key properties of 4-ethoxy-5-fluoro-2-(4-propan-2-ylphenyl)sulfanylaniline?
4-ethoxy-5-fluoro-2-(4-propan-2-ylphenyl)sulfanylaniline has a molecular weight of 305.42 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-5-fluoro-2-(4-propan-2-ylphenyl)sulfanylaniline is sourced from PubChem (CID 63591831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).