2-(1,3-dioxan-4-ylmethylsulfanyl)-4-fluoroaniline

C11H14FNO2S — CID 79148418

IUPAC2-(1,3-dioxan-4-ylmethylsulfanyl)-4-fluoroaniline
SMILESNc1ccc(F)cc1SCC1CCOCO1
InChIInChI=1S/C11H14FNO2S/c12-8-1-2-10(13)11(5-8)16-6-9-3-4-14-7-15-9/h1-2,5,9H,3-4,6-7,13H2
InChIKeyWMVJFCNGNGETMM-UHFFFAOYSA-N
MW243.30 g/mol
LogP2.26
Rot. Bonds3

About 2-(1,3-dioxan-4-ylmethylsulfanyl)-4-fluoroaniline

2-(1,3-dioxan-4-ylmethylsulfanyl)-4-fluoroaniline (PubChem CID 79148418) has the molecular formula C11H14FNO2S and a molecular weight of 243.30 g/mol. Its IUPAC name is 2-(1,3-dioxan-4-ylmethylsulfanyl)-4-fluoroaniline.

Molecular Properties

Compound Name2-(1,3-dioxan-4-ylmethylsulfanyl)-4-fluoroaniline
PubChem CID79148418
Molecular FormulaC11H14FNO2S
Molecular Weight243.30 g/mol
Exact Mass243.07
IUPAC Name2-(1,3-dioxan-4-ylmethylsulfanyl)-4-fluoroaniline
SMILESNc1ccc(F)cc1SCC1CCOCO1
InChIInChI=1S/C11H14FNO2S/c12-8-1-2-10(13)11(5-8)16-6-9-3-4-14-7-15-9/h1-2,5,9H,3-4,6-7,13H2
InChIKeyWMVJFCNGNGETMM-UHFFFAOYSA-N
XLogP2.26
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 52.26
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-(1,3-dioxan-4-ylmethylsulfanyl)-4-fluoroaniline?
The IUPAC name of 2-(1,3-dioxan-4-ylmethylsulfanyl)-4-fluoroaniline (CID 79148418) is 2-(1,3-dioxan-4-ylmethylsulfanyl)-4-fluoroaniline.
What is the SMILES notation for 2-(1,3-dioxan-4-ylmethylsulfanyl)-4-fluoroaniline?
The canonical SMILES for 2-(1,3-dioxan-4-ylmethylsulfanyl)-4-fluoroaniline is Nc1ccc(F)cc1SCC1CCOCO1.
What is the InChIKey of 2-(1,3-dioxan-4-ylmethylsulfanyl)-4-fluoroaniline?
The InChIKey is WMVJFCNGNGETMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO2S/c12-8-1-2-10(13)11(5-8)16-6-9-3-4-14-7-15-9/h1-2,5,9H,3-4,6-7,13H2.
What are the key properties of 2-(1,3-dioxan-4-ylmethylsulfanyl)-4-fluoroaniline?
2-(1,3-dioxan-4-ylmethylsulfanyl)-4-fluoroaniline has a molecular weight of 243.30 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxan-4-ylmethylsulfanyl)-4-fluoroaniline is sourced from PubChem (CID 79148418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).