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

C14H19ClN2O2S — CID 64628856

IUPAC7-[(3-chloro-2-pyridinyl)sulfanyl]-N-methyl-1,4-dioxaspiro[4.5]decan-8-amine
SMILESCNC1CCC2(CC1Sc1ncccc1Cl)OCCO2
InChIInChI=1S/C14H19ClN2O2S/c1-16-11-4-5-14(18-7-8-19-14)9-12(11)20-13-10(15)3-2-6-17-13/h2-3,6,11-12,16H,4-5,7-9H2,1H3
InChIKeyJRIGONHGZFCKTG-UHFFFAOYSA-N
MW314.84 g/mol
LogP2.71
Rot. Bonds3

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

7-[(3-chloro-2-pyridinyl)sulfanyl]-N-methyl-1,4-dioxaspiro[4.5]decan-8-amine (PubChem CID 64628856) has the molecular formula C14H19ClN2O2S and a molecular weight of 314.84 g/mol. Its IUPAC name is 7-[(3-chloro-2-pyridinyl)sulfanyl]-N-methyl-1,4-dioxaspiro[4.5]decan-8-amine.

Molecular Properties

Compound Name7-[(3-chloro-2-pyridinyl)sulfanyl]-N-methyl-1,4-dioxaspiro[4.5]decan-8-amine
PubChem CID64628856
Molecular FormulaC14H19ClN2O2S
Molecular Weight314.84 g/mol
Exact Mass314.09
IUPAC Name7-[(3-chloro-2-pyridinyl)sulfanyl]-N-methyl-1,4-dioxaspiro[4.5]decan-8-amine
SMILESCNC1CCC2(CC1Sc1ncccc1Cl)OCCO2
InChIInChI=1S/C14H19ClN2O2S/c1-16-11-4-5-14(18-7-8-19-14)9-12(11)20-13-10(15)3-2-6-17-13/h2-3,6,11-12,16H,4-5,7-9H2,1H3
InChIKeyJRIGONHGZFCKTG-UHFFFAOYSA-N
XLogP2.71
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.84
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[(3-chloro-2-pyridinyl)sulfanyl]-N-methyl-1,4-dioxaspiro[4.5]decan-8-amine?
The IUPAC name of 7-[(3-chloro-2-pyridinyl)sulfanyl]-N-methyl-1,4-dioxaspiro[4.5]decan-8-amine (CID 64628856) is 7-[(3-chloro-2-pyridinyl)sulfanyl]-N-methyl-1,4-dioxaspiro[4.5]decan-8-amine.
What is the SMILES notation for 7-[(3-chloro-2-pyridinyl)sulfanyl]-N-methyl-1,4-dioxaspiro[4.5]decan-8-amine?
The canonical SMILES for 7-[(3-chloro-2-pyridinyl)sulfanyl]-N-methyl-1,4-dioxaspiro[4.5]decan-8-amine is CNC1CCC2(CC1Sc1ncccc1Cl)OCCO2.
What is the InChIKey of 7-[(3-chloro-2-pyridinyl)sulfanyl]-N-methyl-1,4-dioxaspiro[4.5]decan-8-amine?
The InChIKey is JRIGONHGZFCKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O2S/c1-16-11-4-5-14(18-7-8-19-14)9-12(11)20-13-10(15)3-2-6-17-13/h2-3,6,11-12,16H,4-5,7-9H2,1H3.
What are the key properties of 7-[(3-chloro-2-pyridinyl)sulfanyl]-N-methyl-1,4-dioxaspiro[4.5]decan-8-amine?
7-[(3-chloro-2-pyridinyl)sulfanyl]-N-methyl-1,4-dioxaspiro[4.5]decan-8-amine has a molecular weight of 314.84 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-chloro-2-pyridinyl)sulfanyl]-N-methyl-1,4-dioxaspiro[4.5]decan-8-amine is sourced from PubChem (CID 64628856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).