2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)pyridin-3-amine

C13H18N2O2S — CID 43300275

IUPAC2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)pyridin-3-amine
SMILESNc1cccnc1SCC1COC2(CCCC2)O1
InChIInChI=1S/C13H18N2O2S/c14-11-4-3-7-15-12(11)18-9-10-8-16-13(17-10)5-1-2-6-13/h3-4,7,10H,1-2,5-6,8-9,14H2
InChIKeyIKLPZXDDJCOMQY-UHFFFAOYSA-N
MW266.37 g/mol
LogP2.44
Rot. Bonds3

About 2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)pyridin-3-amine

2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)pyridin-3-amine (PubChem CID 43300275) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)pyridin-3-amine.

Molecular Properties

Compound Name2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)pyridin-3-amine
PubChem CID43300275
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)pyridin-3-amine
SMILESNc1cccnc1SCC1COC2(CCCC2)O1
InChIInChI=1S/C13H18N2O2S/c14-11-4-3-7-15-12(11)18-9-10-8-16-13(17-10)5-1-2-6-13/h3-4,7,10H,1-2,5-6,8-9,14H2
InChIKeyIKLPZXDDJCOMQY-UHFFFAOYSA-N
XLogP2.44
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)pyridin-3-amine?
The IUPAC name of 2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)pyridin-3-amine (CID 43300275) is 2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)pyridin-3-amine.
What is the SMILES notation for 2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)pyridin-3-amine?
The canonical SMILES for 2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)pyridin-3-amine is Nc1cccnc1SCC1COC2(CCCC2)O1.
What is the InChIKey of 2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)pyridin-3-amine?
The InChIKey is IKLPZXDDJCOMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c14-11-4-3-7-15-12(11)18-9-10-8-16-13(17-10)5-1-2-6-13/h3-4,7,10H,1-2,5-6,8-9,14H2.
What are the key properties of 2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)pyridin-3-amine?
2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)pyridin-3-amine has a molecular weight of 266.37 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)pyridin-3-amine is sourced from PubChem (CID 43300275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).