2-(2,6-dioxaspiro[4.5]decan-9-ylsulfinyl)-4-fluoroaniline

C14H18FNO3S — CID 81183255

IUPAC2-(2,6-dioxaspiro[4.5]decan-9-ylsulfinyl)-4-fluoroaniline
SMILESNc1ccc(F)cc1S(=O)C1CCOC2(CCOC2)C1
InChIInChI=1S/C14H18FNO3S/c15-10-1-2-12(16)13(7-10)20(17)11-3-5-19-14(8-11)4-6-18-9-14/h1-2,7,11H,3-6,8-9,16H2
InChIKeyMQDLXVPVJOSZCT-UHFFFAOYSA-N
MW299.37 g/mol
LogP1.85
Rot. Bonds2

About 2-(2,6-dioxaspiro[4.5]decan-9-ylsulfinyl)-4-fluoroaniline

2-(2,6-dioxaspiro[4.5]decan-9-ylsulfinyl)-4-fluoroaniline (PubChem CID 81183255) has the molecular formula C14H18FNO3S and a molecular weight of 299.37 g/mol. Its IUPAC name is 2-(2,6-dioxaspiro[4.5]decan-9-ylsulfinyl)-4-fluoroaniline.

Molecular Properties

Compound Name2-(2,6-dioxaspiro[4.5]decan-9-ylsulfinyl)-4-fluoroaniline
PubChem CID81183255
Molecular FormulaC14H18FNO3S
Molecular Weight299.37 g/mol
Exact Mass299.10
IUPAC Name2-(2,6-dioxaspiro[4.5]decan-9-ylsulfinyl)-4-fluoroaniline
SMILESNc1ccc(F)cc1S(=O)C1CCOC2(CCOC2)C1
InChIInChI=1S/C14H18FNO3S/c15-10-1-2-12(16)13(7-10)20(17)11-3-5-19-14(8-11)4-6-18-9-14/h1-2,7,11H,3-6,8-9,16H2
InChIKeyMQDLXVPVJOSZCT-UHFFFAOYSA-N
XLogP1.85
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfinyl)-4-fluoroaniline
CID 81192876
4-chloro-3-(2,6-dioxaspiro[4.5]decan-9-ylsulfinyl)aniline
CID 81201989
5-chloro-2-(5-oxaspiro[3.5]nonan-8-ylsulfinyl)aniline
CID 81174592
3-fluoro-4-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfinyl)aniline
CID 81184824
2-(1,9-dioxaspiro[5.5]undecan-4-yloxy)-4-fluoroaniline
CID 79904764
3-bromo-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfinyl)aniline
CID 82834479
2,6-dioxaspiro[4.5]decan-9-yl-(2,4,6-trifluorophenyl)methanamine
CID 105017180
(2-amino-5-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanol
CID 82683334
4-(1-oxaspiro[5.5]undecan-4-ylsulfinyl)pyridin-3-amine
CID 79911140
4-methyl-3-(1-oxaspiro[5.5]undecan-4-ylsulfinyl)aniline
CID 81193131
N-(2-chloro-4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-amine
CID 79897441
2-amino-5-(2,6-dioxaspiro[4.5]decan-9-yloxy)benzoic acid
CID 107077160

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxaspiro[4.5]decan-9-ylsulfinyl)-4-fluoroaniline?
The IUPAC name of 2-(2,6-dioxaspiro[4.5]decan-9-ylsulfinyl)-4-fluoroaniline (CID 81183255) is 2-(2,6-dioxaspiro[4.5]decan-9-ylsulfinyl)-4-fluoroaniline.
What is the SMILES notation for 2-(2,6-dioxaspiro[4.5]decan-9-ylsulfinyl)-4-fluoroaniline?
The canonical SMILES for 2-(2,6-dioxaspiro[4.5]decan-9-ylsulfinyl)-4-fluoroaniline is Nc1ccc(F)cc1S(=O)C1CCOC2(CCOC2)C1.
What is the InChIKey of 2-(2,6-dioxaspiro[4.5]decan-9-ylsulfinyl)-4-fluoroaniline?
The InChIKey is MQDLXVPVJOSZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3S/c15-10-1-2-12(16)13(7-10)20(17)11-3-5-19-14(8-11)4-6-18-9-14/h1-2,7,11H,3-6,8-9,16H2.
What are the key properties of 2-(2,6-dioxaspiro[4.5]decan-9-ylsulfinyl)-4-fluoroaniline?
2-(2,6-dioxaspiro[4.5]decan-9-ylsulfinyl)-4-fluoroaniline has a molecular weight of 299.37 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxaspiro[4.5]decan-9-ylsulfinyl)-4-fluoroaniline is sourced from PubChem (CID 81183255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).