2-benzylsulfanyl-4-ethoxy-5-fluoroaniline

C15H16FNOS — CID 63594318

IUPAC2-benzylsulfanyl-4-ethoxy-5-fluoroaniline
SMILESCCOc1cc(SCc2ccccc2)c(N)cc1F
InChIInChI=1S/C15H16FNOS/c1-2-18-14-9-15(13(17)8-12(14)16)19-10-11-6-4-3-5-7-11/h3-9H,2,10,17H2,1H3
InChIKeySRPUJPRRQGRSRD-UHFFFAOYSA-N
MW277.36 g/mol
LogP4.10
Rot. Bonds5

About 2-benzylsulfanyl-4-ethoxy-5-fluoroaniline

2-benzylsulfanyl-4-ethoxy-5-fluoroaniline (PubChem CID 63594318) has the molecular formula C15H16FNOS and a molecular weight of 277.36 g/mol. Its IUPAC name is 2-benzylsulfanyl-4-ethoxy-5-fluoroaniline.

Molecular Properties

Compound Name2-benzylsulfanyl-4-ethoxy-5-fluoroaniline
PubChem CID63594318
Molecular FormulaC15H16FNOS
Molecular Weight277.36 g/mol
Exact Mass277.09
IUPAC Name2-benzylsulfanyl-4-ethoxy-5-fluoroaniline
SMILESCCOc1cc(SCc2ccccc2)c(N)cc1F
InChIInChI=1S/C15H16FNOS/c1-2-18-14-9-15(13(17)8-12(14)16)19-10-11-6-4-3-5-7-11/h3-9H,2,10,17H2,1H3
InChIKeySRPUJPRRQGRSRD-UHFFFAOYSA-N
XLogP4.10
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 54.10
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-4-ethoxy-5-fluoroaniline?
The IUPAC name of 2-benzylsulfanyl-4-ethoxy-5-fluoroaniline (CID 63594318) is 2-benzylsulfanyl-4-ethoxy-5-fluoroaniline.
What is the SMILES notation for 2-benzylsulfanyl-4-ethoxy-5-fluoroaniline?
The canonical SMILES for 2-benzylsulfanyl-4-ethoxy-5-fluoroaniline is CCOc1cc(SCc2ccccc2)c(N)cc1F.
What is the InChIKey of 2-benzylsulfanyl-4-ethoxy-5-fluoroaniline?
The InChIKey is SRPUJPRRQGRSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNOS/c1-2-18-14-9-15(13(17)8-12(14)16)19-10-11-6-4-3-5-7-11/h3-9H,2,10,17H2,1H3.
What are the key properties of 2-benzylsulfanyl-4-ethoxy-5-fluoroaniline?
2-benzylsulfanyl-4-ethoxy-5-fluoroaniline has a molecular weight of 277.36 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-4-ethoxy-5-fluoroaniline is sourced from PubChem (CID 63594318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).