3-fluoro-4-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfinyl)aniline

C15H20FNO2S2 — CID 81184824

IUPAC3-fluoro-4-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfinyl)aniline
SMILESNc1ccc(S(=O)C2CCOC3(CCSCC3)C2)c(F)c1
InChIInChI=1S/C15H20FNO2S2/c16-13-9-11(17)1-2-14(13)21(18)12-3-6-19-15(10-12)4-7-20-8-5-15/h1-2,9,12H,3-8,10,17H2
InChIKeyLVHSGWFEVBAUQN-UHFFFAOYSA-N
MW329.46 g/mol
LogP2.96
Rot. Bonds2

About 3-fluoro-4-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfinyl)aniline

3-fluoro-4-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfinyl)aniline (PubChem CID 81184824) has the molecular formula C15H20FNO2S2 and a molecular weight of 329.46 g/mol. Its IUPAC name is 3-fluoro-4-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfinyl)aniline.

Molecular Properties

Compound Name3-fluoro-4-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfinyl)aniline
PubChem CID81184824
Molecular FormulaC15H20FNO2S2
Molecular Weight329.46 g/mol
Exact Mass329.09
IUPAC Name3-fluoro-4-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfinyl)aniline
SMILESNc1ccc(S(=O)C2CCOC3(CCSCC3)C2)c(F)c1
InChIInChI=1S/C15H20FNO2S2/c16-13-9-11(17)1-2-14(13)21(18)12-3-6-19-15(10-12)4-7-20-8-5-15/h1-2,9,12H,3-8,10,17H2
InChIKeyLVHSGWFEVBAUQN-UHFFFAOYSA-N
XLogP2.96
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.46
LogP ≤ 52.96
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-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfinyl)aniline
CID 82834479
4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfinyl)aniline
CID 79912178
3-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfinyl)aniline
CID 81180805
4-methyl-3-(1-oxaspiro[5.5]undecan-4-ylsulfinyl)aniline
CID 81193131
2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfinyl)-4-fluoroaniline
CID 81192876
5-chloro-2-(5-oxaspiro[3.5]nonan-8-ylsulfinyl)aniline
CID 81174592
4-chloro-3-(2,6-dioxaspiro[4.5]decan-9-ylsulfinyl)aniline
CID 81201989
5-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfinyl)furan-2-carboxylic acid
CID 79908483
2-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfinyl)pyridin-3-amine
CID 79911392
2-(2,6-dioxaspiro[4.5]decan-9-ylsulfinyl)-4-fluoroaniline
CID 81183255
4-(1-oxaspiro[5.5]undecan-4-ylsulfinyl)pyridin-3-amine
CID 79911140
2-fluoro-4-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)aniline
CID 79906440

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfinyl)aniline?
The IUPAC name of 3-fluoro-4-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfinyl)aniline (CID 81184824) is 3-fluoro-4-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfinyl)aniline.
What is the SMILES notation for 3-fluoro-4-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfinyl)aniline?
The canonical SMILES for 3-fluoro-4-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfinyl)aniline is Nc1ccc(S(=O)C2CCOC3(CCSCC3)C2)c(F)c1.
What is the InChIKey of 3-fluoro-4-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfinyl)aniline?
The InChIKey is LVHSGWFEVBAUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO2S2/c16-13-9-11(17)1-2-14(13)21(18)12-3-6-19-15(10-12)4-7-20-8-5-15/h1-2,9,12H,3-8,10,17H2.
What are the key properties of 3-fluoro-4-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfinyl)aniline?
3-fluoro-4-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfinyl)aniline has a molecular weight of 329.46 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfinyl)aniline is sourced from PubChem (CID 81184824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).