4-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-3-fluoroaniline

C15H20FNO2S — CID 79906293

IUPAC4-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-3-fluoroaniline
SMILESNc1ccc(SC2CCOC3(CCOCC3)C2)c(F)c1
InChIInChI=1S/C15H20FNO2S/c16-13-9-11(17)1-2-14(13)20-12-3-6-19-15(10-12)4-7-18-8-5-15/h1-2,9,12H,3-8,10,17H2
InChIKeyOLRYQDUAVNQTPM-UHFFFAOYSA-N
MW297.39 g/mol
LogP3.23
Rot. Bonds2

About 4-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-3-fluoroaniline

4-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-3-fluoroaniline (PubChem CID 79906293) has the molecular formula C15H20FNO2S and a molecular weight of 297.39 g/mol. Its IUPAC name is 4-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-3-fluoroaniline.

Molecular Properties

Compound Name4-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-3-fluoroaniline
PubChem CID79906293
Molecular FormulaC15H20FNO2S
Molecular Weight297.39 g/mol
Exact Mass297.12
IUPAC Name4-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-3-fluoroaniline
SMILESNc1ccc(SC2CCOC3(CCOCC3)C2)c(F)c1
InChIInChI=1S/C15H20FNO2S/c16-13-9-11(17)1-2-14(13)20-12-3-6-19-15(10-12)4-7-18-8-5-15/h1-2,9,12H,3-8,10,17H2
InChIKeyOLRYQDUAVNQTPM-UHFFFAOYSA-N
XLogP3.23
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 53.23
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

3-bromo-4-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)aniline
CID 82841899
2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-5-methylaniline
CID 79906435
3-chloro-4-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)aniline
CID 79905780
6-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)pyridin-3-amine
CID 79905560
2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)pyrimidine-4,6-diamine
CID 79905350
2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-4-methoxyaniline
CID 79902891
4-cyclohexylsulfanyl-3-fluoroaniline
CID 43303790
5-methyl-2-(6-oxaspiro[4.5]decan-9-ylsulfanyl)aniline
CID 79905416
4-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)phenol
CID 79911996
4-methyl-2-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)aniline
CID 79906154
2-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)aniline
CID 79906285
2-fluoro-4-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)aniline
CID 79906440

Frequently Asked Questions

What is the IUPAC name of 4-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-3-fluoroaniline?
The IUPAC name of 4-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-3-fluoroaniline (CID 79906293) is 4-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-3-fluoroaniline.
What is the SMILES notation for 4-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-3-fluoroaniline?
The canonical SMILES for 4-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-3-fluoroaniline is Nc1ccc(SC2CCOC3(CCOCC3)C2)c(F)c1.
What is the InChIKey of 4-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-3-fluoroaniline?
The InChIKey is OLRYQDUAVNQTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO2S/c16-13-9-11(17)1-2-14(13)20-12-3-6-19-15(10-12)4-7-18-8-5-15/h1-2,9,12H,3-8,10,17H2.
What are the key properties of 4-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-3-fluoroaniline?
4-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-3-fluoroaniline has a molecular weight of 297.39 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-3-fluoroaniline is sourced from PubChem (CID 79906293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).