[5-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine

C12H19N3O3S — CID 102630436

IUPAC[5-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine
SMILESNCc1nnc(SC2CCOC3(CCOCC3)C2)o1
InChIInChI=1S/C12H19N3O3S/c13-8-10-14-15-11(18-10)19-9-1-4-17-12(7-9)2-5-16-6-3-12/h9H,1-8,13H2
InChIKeyCBUJHICSKUPCRP-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.35
Rot. Bonds3

About [5-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine

[5-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine (PubChem CID 102630436) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is [5-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine.

Molecular Properties

Compound Name[5-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine
PubChem CID102630436
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name[5-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine
SMILESNCc1nnc(SC2CCOC3(CCOCC3)C2)o1
InChIInChI=1S/C12H19N3O3S/c13-8-10-14-15-11(18-10)19-9-1-4-17-12(7-9)2-5-16-6-3-12/h9H,1-8,13H2
InChIKeyCBUJHICSKUPCRP-UHFFFAOYSA-N
XLogP1.35
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [5-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine with MolForge

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Related Compounds

2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)pyrimidine-4,6-diamine
CID 79905350
(5-cycloheptylsulfanyl-1,3,4-oxadiazol-2-yl)methanamine
CID 102629853
6-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)pyridin-3-amine
CID 79905560
5-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-4-methyl-1,3-thiazol-2-amine
CID 79905703
4-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)phenol
CID 79911996
[2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-3-methylimidazol-4-yl]methanol
CID 79901182
2-[3-methyl-5-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)-1,2,4-triazol-4-yl]ethanamine
CID 79905426
[4-cyclopropyl-5-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 79902690
1-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)propan-2-amine
CID 79905784
2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-5-methylaniline
CID 79906435
4-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-3-fluoroaniline
CID 79906293
3-(2,6-dioxaspiro[4.5]decan-9-ylsulfanyl)-1H-1,2,4-triazol-5-amine
CID 79906433

Frequently Asked Questions

What is the IUPAC name of [5-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine?
The IUPAC name of [5-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine (CID 102630436) is [5-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine.
What is the SMILES notation for [5-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine?
The canonical SMILES for [5-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine is NCc1nnc(SC2CCOC3(CCOCC3)C2)o1.
What is the InChIKey of [5-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine?
The InChIKey is CBUJHICSKUPCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c13-8-10-14-15-11(18-10)19-9-1-4-17-12(7-9)2-5-16-6-3-12/h9H,1-8,13H2.
What are the key properties of [5-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine?
[5-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine has a molecular weight of 285.37 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine is sourced from PubChem (CID 102630436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).