2-fluoro-4-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)aniline

C15H20FNOS2 — CID 79906440

IUPAC2-fluoro-4-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)aniline
SMILESNc1ccc(SC2CCOC3(CCSCC3)C2)cc1F
InChIInChI=1S/C15H20FNOS2/c16-13-9-11(1-2-14(13)17)20-12-3-6-18-15(10-12)4-7-19-8-5-15/h1-2,9,12H,3-8,10,17H2
InChIKeyPGGRRDCXUWFHAP-UHFFFAOYSA-N
MW313.46 g/mol
LogP3.94
Rot. Bonds2

About 2-fluoro-4-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)aniline

2-fluoro-4-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)aniline (PubChem CID 79906440) has the molecular formula C15H20FNOS2 and a molecular weight of 313.46 g/mol. Its IUPAC name is 2-fluoro-4-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)aniline.

Molecular Properties

Compound Name2-fluoro-4-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)aniline
PubChem CID79906440
Molecular FormulaC15H20FNOS2
Molecular Weight313.46 g/mol
Exact Mass313.10
IUPAC Name2-fluoro-4-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)aniline
SMILESNc1ccc(SC2CCOC3(CCSCC3)C2)cc1F
InChIInChI=1S/C15H20FNOS2/c16-13-9-11(1-2-14(13)17)20-12-3-6-18-15(10-12)4-7-19-8-5-15/h1-2,9,12H,3-8,10,17H2
InChIKeyPGGRRDCXUWFHAP-UHFFFAOYSA-N
XLogP3.94
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.46
LogP ≤ 53.94
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-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)phenyl]methanamine
CID 79922948
1-[4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)phenyl]ethanone
CID 79923079
1-[3-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)phenyl]ethanol
CID 79922560
4-methyl-2-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)aniline
CID 79906154
4-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-3-fluoroaniline
CID 79906293
4-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)phenol
CID 79911996
3-fluoro-4-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfinyl)aniline
CID 81184824
4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)thiophene-2-carboxylic acid
CID 79904240
2-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)aniline
CID 79906285
2-fluoro-4-(6-oxaspiro[4.5]decan-9-ylsulfonyl)aniline
CID 81192196
3-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)phenol
CID 104590105
1-[4-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)phenyl]ethanamine
CID 79923080

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)aniline?
The IUPAC name of 2-fluoro-4-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)aniline (CID 79906440) is 2-fluoro-4-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)aniline.
What is the SMILES notation for 2-fluoro-4-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)aniline?
The canonical SMILES for 2-fluoro-4-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)aniline is Nc1ccc(SC2CCOC3(CCSCC3)C2)cc1F.
What is the InChIKey of 2-fluoro-4-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)aniline?
The InChIKey is PGGRRDCXUWFHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNOS2/c16-13-9-11(1-2-14(13)17)20-12-3-6-18-15(10-12)4-7-19-8-5-15/h1-2,9,12H,3-8,10,17H2.
What are the key properties of 2-fluoro-4-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)aniline?
2-fluoro-4-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)aniline has a molecular weight of 313.46 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)aniline is sourced from PubChem (CID 79906440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).