4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3-fluoroaniline

C15H13ClFNO2S — CID 43303375

IUPAC4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3-fluoroaniline
SMILESNc1ccc(SCc2cc(Cl)cc3c2OCOC3)c(F)c1
InChIInChI=1S/C15H13ClFNO2S/c16-11-3-9-6-19-8-20-15(9)10(4-11)7-21-14-2-1-12(18)5-13(14)17/h1-5H,6-8,18H2
InChIKeyRNJOCUMCDMDWBY-UHFFFAOYSA-N
MW325.79 g/mol
LogP4.22
Rot. Bonds3

About 4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3-fluoroaniline

4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3-fluoroaniline (PubChem CID 43303375) has the molecular formula C15H13ClFNO2S and a molecular weight of 325.79 g/mol. Its IUPAC name is 4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3-fluoroaniline.

Molecular Properties

Compound Name4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3-fluoroaniline
PubChem CID43303375
Molecular FormulaC15H13ClFNO2S
Molecular Weight325.79 g/mol
Exact Mass325.03
IUPAC Name4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3-fluoroaniline
SMILESNc1ccc(SCc2cc(Cl)cc3c2OCOC3)c(F)c1
InChIInChI=1S/C15H13ClFNO2S/c16-11-3-9-6-19-8-20-15(9)10(4-11)7-21-14-2-1-12(18)5-13(14)17/h1-5H,6-8,18H2
InChIKeyRNJOCUMCDMDWBY-UHFFFAOYSA-N
XLogP4.22
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.79
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3-fluoroaniline?
The IUPAC name of 4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3-fluoroaniline (CID 43303375) is 4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3-fluoroaniline.
What is the SMILES notation for 4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3-fluoroaniline?
The canonical SMILES for 4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3-fluoroaniline is Nc1ccc(SCc2cc(Cl)cc3c2OCOC3)c(F)c1.
What is the InChIKey of 4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3-fluoroaniline?
The InChIKey is RNJOCUMCDMDWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFNO2S/c16-11-3-9-6-19-8-20-15(9)10(4-11)7-21-14-2-1-12(18)5-13(14)17/h1-5H,6-8,18H2.
What are the key properties of 4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3-fluoroaniline?
4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3-fluoroaniline has a molecular weight of 325.79 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3-fluoroaniline is sourced from PubChem (CID 43303375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).