2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-5-fluoroaniline

C14H18FNO2S — CID 43303936

IUPAC2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-5-fluoroaniline
SMILESNc1cc(F)ccc1SCC1COC2(CCCC2)O1
InChIInChI=1S/C14H18FNO2S/c15-10-3-4-13(12(16)7-10)19-9-11-8-17-14(18-11)5-1-2-6-14/h3-4,7,11H,1-2,5-6,8-9,16H2
InChIKeyXIPVTGDKTXFMQT-UHFFFAOYSA-N
MW283.37 g/mol
LogP3.19
Rot. Bonds3

About 2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-5-fluoroaniline

2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-5-fluoroaniline (PubChem CID 43303936) has the molecular formula C14H18FNO2S and a molecular weight of 283.37 g/mol. Its IUPAC name is 2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-5-fluoroaniline.

Molecular Properties

Compound Name2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-5-fluoroaniline
PubChem CID43303936
Molecular FormulaC14H18FNO2S
Molecular Weight283.37 g/mol
Exact Mass283.10
IUPAC Name2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-5-fluoroaniline
SMILESNc1cc(F)ccc1SCC1COC2(CCCC2)O1
InChIInChI=1S/C14H18FNO2S/c15-10-3-4-13(12(16)7-10)19-9-11-8-17-14(18-11)5-1-2-6-14/h3-4,7,11H,1-2,5-6,8-9,16H2
InChIKeyXIPVTGDKTXFMQT-UHFFFAOYSA-N
XLogP3.19
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.19
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 2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-5-fluoroaniline?
The IUPAC name of 2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-5-fluoroaniline (CID 43303936) is 2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-5-fluoroaniline.
What is the SMILES notation for 2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-5-fluoroaniline?
The canonical SMILES for 2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-5-fluoroaniline is Nc1cc(F)ccc1SCC1COC2(CCCC2)O1.
What is the InChIKey of 2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-5-fluoroaniline?
The InChIKey is XIPVTGDKTXFMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO2S/c15-10-3-4-13(12(16)7-10)19-9-11-8-17-14(18-11)5-1-2-6-14/h3-4,7,11H,1-2,5-6,8-9,16H2.
What are the key properties of 2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-5-fluoroaniline?
2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-5-fluoroaniline has a molecular weight of 283.37 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-5-fluoroaniline is sourced from PubChem (CID 43303936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).