3-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfinyl)aniline

C14H19NO2S2 — CID 81180805

IUPAC3-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfinyl)aniline
SMILESNc1cccc(S(=O)C2CCOC3(CCSC3)C2)c1
InChIInChI=1S/C14H19NO2S2/c15-11-2-1-3-12(8-11)19(16)13-4-6-17-14(9-13)5-7-18-10-14/h1-3,8,13H,4-7,9-10,15H2
InChIKeyGEWCCKGZZDNPLW-UHFFFAOYSA-N
MW297.44 g/mol
LogP2.43
Rot. Bonds2

About 3-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfinyl)aniline

3-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfinyl)aniline (PubChem CID 81180805) has the molecular formula C14H19NO2S2 and a molecular weight of 297.44 g/mol. Its IUPAC name is 3-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfinyl)aniline.

Molecular Properties

Compound Name3-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfinyl)aniline
PubChem CID81180805
Molecular FormulaC14H19NO2S2
Molecular Weight297.44 g/mol
Exact Mass297.09
IUPAC Name3-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfinyl)aniline
SMILESNc1cccc(S(=O)C2CCOC3(CCSC3)C2)c1
InChIInChI=1S/C14H19NO2S2/c15-11-2-1-3-12(8-11)19(16)13-4-6-17-14(9-13)5-7-18-10-14/h1-3,8,13H,4-7,9-10,15H2
InChIKeyGEWCCKGZZDNPLW-UHFFFAOYSA-N
XLogP2.43
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 52.43
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

4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfinyl)aniline
CID 79912178
3-bromo-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfinyl)aniline
CID 82834479
2-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfinyl)pyridin-3-amine
CID 79911392
3-fluoro-4-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfinyl)aniline
CID 81184824
3-N-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-3-N-propylbenzene-1,3-diamine
CID 79898753
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
4-methyl-3-(1-oxaspiro[5.5]undecan-4-ylsulfinyl)aniline
CID 81193131
3-fluoro-2-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)aniline
CID 104831308
2-methyl-3-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfinyl)propan-1-amine
CID 81202372
1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-2,3-dihydroindol-4-amine
CID 79898768
(3-methylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine
CID 79914241

Frequently Asked Questions

What is the IUPAC name of 3-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfinyl)aniline?
The IUPAC name of 3-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfinyl)aniline (CID 81180805) is 3-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfinyl)aniline.
What is the SMILES notation for 3-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfinyl)aniline?
The canonical SMILES for 3-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfinyl)aniline is Nc1cccc(S(=O)C2CCOC3(CCSC3)C2)c1.
What is the InChIKey of 3-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfinyl)aniline?
The InChIKey is GEWCCKGZZDNPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S2/c15-11-2-1-3-12(8-11)19(16)13-4-6-17-14(9-13)5-7-18-10-14/h1-3,8,13H,4-7,9-10,15H2.
What are the key properties of 3-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfinyl)aniline?
3-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfinyl)aniline has a molecular weight of 297.44 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfinyl)aniline is sourced from PubChem (CID 81180805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).