7-[(3-bromo-2-pyridinyl)sulfanyl]-1,4-dioxaspiro[4.5]decan-8-amine

C13H17BrN2O2S — CID 64628817

IUPAC7-[(3-bromo-2-pyridinyl)sulfanyl]-1,4-dioxaspiro[4.5]decan-8-amine
SMILESNC1CCC2(CC1Sc1ncccc1Br)OCCO2
InChIInChI=1S/C13H17BrN2O2S/c14-9-2-1-5-16-12(9)19-11-8-13(4-3-10(11)15)17-6-7-18-13/h1-2,5,10-11H,3-4,6-8,15H2
InChIKeySYUXLHHWFJXPPD-UHFFFAOYSA-N
MW345.26 g/mol
LogP2.56
Rot. Bonds2

About 7-[(3-bromo-2-pyridinyl)sulfanyl]-1,4-dioxaspiro[4.5]decan-8-amine

7-[(3-bromo-2-pyridinyl)sulfanyl]-1,4-dioxaspiro[4.5]decan-8-amine (PubChem CID 64628817) has the molecular formula C13H17BrN2O2S and a molecular weight of 345.26 g/mol. Its IUPAC name is 7-[(3-bromo-2-pyridinyl)sulfanyl]-1,4-dioxaspiro[4.5]decan-8-amine.

Molecular Properties

Compound Name7-[(3-bromo-2-pyridinyl)sulfanyl]-1,4-dioxaspiro[4.5]decan-8-amine
PubChem CID64628817
Molecular FormulaC13H17BrN2O2S
Molecular Weight345.26 g/mol
Exact Mass344.02
IUPAC Name7-[(3-bromo-2-pyridinyl)sulfanyl]-1,4-dioxaspiro[4.5]decan-8-amine
SMILESNC1CCC2(CC1Sc1ncccc1Br)OCCO2
InChIInChI=1S/C13H17BrN2O2S/c14-9-2-1-5-16-12(9)19-11-8-13(4-3-10(11)15)17-6-7-18-13/h1-2,5,10-11H,3-4,6-8,15H2
InChIKeySYUXLHHWFJXPPD-UHFFFAOYSA-N
XLogP2.56
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.26
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[(3-bromo-2-pyridinyl)sulfanyl]-1,4-dioxaspiro[4.5]decan-8-amine?
The IUPAC name of 7-[(3-bromo-2-pyridinyl)sulfanyl]-1,4-dioxaspiro[4.5]decan-8-amine (CID 64628817) is 7-[(3-bromo-2-pyridinyl)sulfanyl]-1,4-dioxaspiro[4.5]decan-8-amine.
What is the SMILES notation for 7-[(3-bromo-2-pyridinyl)sulfanyl]-1,4-dioxaspiro[4.5]decan-8-amine?
The canonical SMILES for 7-[(3-bromo-2-pyridinyl)sulfanyl]-1,4-dioxaspiro[4.5]decan-8-amine is NC1CCC2(CC1Sc1ncccc1Br)OCCO2.
What is the InChIKey of 7-[(3-bromo-2-pyridinyl)sulfanyl]-1,4-dioxaspiro[4.5]decan-8-amine?
The InChIKey is SYUXLHHWFJXPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2S/c14-9-2-1-5-16-12(9)19-11-8-13(4-3-10(11)15)17-6-7-18-13/h1-2,5,10-11H,3-4,6-8,15H2.
What are the key properties of 7-[(3-bromo-2-pyridinyl)sulfanyl]-1,4-dioxaspiro[4.5]decan-8-amine?
7-[(3-bromo-2-pyridinyl)sulfanyl]-1,4-dioxaspiro[4.5]decan-8-amine has a molecular weight of 345.26 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-bromo-2-pyridinyl)sulfanyl]-1,4-dioxaspiro[4.5]decan-8-amine is sourced from PubChem (CID 64628817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).