2-benzylsulfanyl-5-fluoro-4-propan-2-yloxyaniline

C16H18FNOS — CID 63594238

IUPAC2-benzylsulfanyl-5-fluoro-4-propan-2-yloxyaniline
SMILESCC(C)Oc1cc(SCc2ccccc2)c(N)cc1F
InChIInChI=1S/C16H18FNOS/c1-11(2)19-15-9-16(14(18)8-13(15)17)20-10-12-6-4-3-5-7-12/h3-9,11H,10,18H2,1-2H3
InChIKeyZFKYXNDWPLBIJV-UHFFFAOYSA-N
MW291.39 g/mol
LogP4.49
Rot. Bonds5

About 2-benzylsulfanyl-5-fluoro-4-propan-2-yloxyaniline

2-benzylsulfanyl-5-fluoro-4-propan-2-yloxyaniline (PubChem CID 63594238) has the molecular formula C16H18FNOS and a molecular weight of 291.39 g/mol. Its IUPAC name is 2-benzylsulfanyl-5-fluoro-4-propan-2-yloxyaniline.

Molecular Properties

Compound Name2-benzylsulfanyl-5-fluoro-4-propan-2-yloxyaniline
PubChem CID63594238
Molecular FormulaC16H18FNOS
Molecular Weight291.39 g/mol
Exact Mass291.11
IUPAC Name2-benzylsulfanyl-5-fluoro-4-propan-2-yloxyaniline
SMILESCC(C)Oc1cc(SCc2ccccc2)c(N)cc1F
InChIInChI=1S/C16H18FNOS/c1-11(2)19-15-9-16(14(18)8-13(15)17)20-10-12-6-4-3-5-7-12/h3-9,11H,10,18H2,1-2H3
InChIKeyZFKYXNDWPLBIJV-UHFFFAOYSA-N
XLogP4.49
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 54.49
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-benzylsulfanyl-5-fluoro-4-propan-2-yloxyaniline?
The IUPAC name of 2-benzylsulfanyl-5-fluoro-4-propan-2-yloxyaniline (CID 63594238) is 2-benzylsulfanyl-5-fluoro-4-propan-2-yloxyaniline.
What is the SMILES notation for 2-benzylsulfanyl-5-fluoro-4-propan-2-yloxyaniline?
The canonical SMILES for 2-benzylsulfanyl-5-fluoro-4-propan-2-yloxyaniline is CC(C)Oc1cc(SCc2ccccc2)c(N)cc1F.
What is the InChIKey of 2-benzylsulfanyl-5-fluoro-4-propan-2-yloxyaniline?
The InChIKey is ZFKYXNDWPLBIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNOS/c1-11(2)19-15-9-16(14(18)8-13(15)17)20-10-12-6-4-3-5-7-12/h3-9,11H,10,18H2,1-2H3.
What are the key properties of 2-benzylsulfanyl-5-fluoro-4-propan-2-yloxyaniline?
2-benzylsulfanyl-5-fluoro-4-propan-2-yloxyaniline has a molecular weight of 291.39 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-5-fluoro-4-propan-2-yloxyaniline is sourced from PubChem (CID 63594238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).