2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfinyl)-4-fluoroaniline

C15H20FNO3S — CID 81192876

IUPAC2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfinyl)-4-fluoroaniline
SMILESNc1ccc(F)cc1S(=O)C1CCOC2(CCOCC2)C1
InChIInChI=1S/C15H20FNO3S/c16-11-1-2-13(17)14(9-11)21(18)12-3-6-20-15(10-12)4-7-19-8-5-15/h1-2,9,12H,3-8,10,17H2
InChIKeyBPTRRUZIWHSHNZ-UHFFFAOYSA-N
MW313.39 g/mol
LogP2.24
Rot. Bonds2

About 2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfinyl)-4-fluoroaniline

2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfinyl)-4-fluoroaniline (PubChem CID 81192876) has the molecular formula C15H20FNO3S and a molecular weight of 313.39 g/mol. Its IUPAC name is 2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfinyl)-4-fluoroaniline.

Molecular Properties

Compound Name2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfinyl)-4-fluoroaniline
PubChem CID81192876
Molecular FormulaC15H20FNO3S
Molecular Weight313.39 g/mol
Exact Mass313.11
IUPAC Name2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfinyl)-4-fluoroaniline
SMILESNc1ccc(F)cc1S(=O)C1CCOC2(CCOCC2)C1
InChIInChI=1S/C15H20FNO3S/c16-11-1-2-13(17)14(9-11)21(18)12-3-6-20-15(10-12)4-7-19-8-5-15/h1-2,9,12H,3-8,10,17H2
InChIKeyBPTRRUZIWHSHNZ-UHFFFAOYSA-N
XLogP2.24
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 52.24
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-(2,6-dioxaspiro[4.5]decan-9-ylsulfinyl)-4-fluoroaniline
CID 81183255
5-chloro-2-(5-oxaspiro[3.5]nonan-8-ylsulfinyl)aniline
CID 81174592
2-(1,9-dioxaspiro[5.5]undecan-4-yloxy)-4-fluoroaniline
CID 79904764
4-chloro-3-(2,6-dioxaspiro[4.5]decan-9-ylsulfinyl)aniline
CID 81201989
3-fluoro-4-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfinyl)aniline
CID 81184824
(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
3-bromo-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfinyl)aniline
CID 82834479
N-[(4R)-1,9-dioxaspiro[5.5]undecan-4-yl]-2,5-difluorobenzamide
CID 99972757
2-(1,9-dioxaspiro[5.5]undecan-4-yloxy)-3-fluoroaniline
CID 104831207
4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfinyl)aniline
CID 79912178

Frequently Asked Questions

What is the IUPAC name of 2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfinyl)-4-fluoroaniline?
The IUPAC name of 2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfinyl)-4-fluoroaniline (CID 81192876) is 2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfinyl)-4-fluoroaniline.
What is the SMILES notation for 2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfinyl)-4-fluoroaniline?
The canonical SMILES for 2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfinyl)-4-fluoroaniline is Nc1ccc(F)cc1S(=O)C1CCOC2(CCOCC2)C1.
What is the InChIKey of 2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfinyl)-4-fluoroaniline?
The InChIKey is BPTRRUZIWHSHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO3S/c16-11-1-2-13(17)14(9-11)21(18)12-3-6-20-15(10-12)4-7-19-8-5-15/h1-2,9,12H,3-8,10,17H2.
What are the key properties of 2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfinyl)-4-fluoroaniline?
2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfinyl)-4-fluoroaniline has a molecular weight of 313.39 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfinyl)-4-fluoroaniline is sourced from PubChem (CID 81192876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).