S-[2-(1,3-dimethylpiperidin-1-ium-1-yl)ethyl] propanethioate

C12H24NOS+ — CID 71414371

IUPACS-[2-(1,3-dimethylpiperidin-1-ium-1-yl)ethyl] propanethioate
SMILESCCC(=O)SCC[N+]1(C)CCCC(C)C1
InChIInChI=1S/C12H24NOS/c1-4-12(14)15-9-8-13(3)7-5-6-11(2)10-13/h11H,4-10H2,1-3H3/q+1
InChIKeyXKJTVRBZZVBLIQ-UHFFFAOYSA-N
MW230.40 g/mol
LogP2.53
Rot. Bonds4

About S-[2-(1,3-dimethylpiperidin-1-ium-1-yl)ethyl] propanethioate

S-[2-(1,3-dimethylpiperidin-1-ium-1-yl)ethyl] propanethioate (PubChem CID 71414371) has the molecular formula C12H24NOS+ and a molecular weight of 230.40 g/mol. Its IUPAC name is S-[2-(1,3-dimethylpiperidin-1-ium-1-yl)ethyl] propanethioate.

Molecular Properties

Compound NameS-[2-(1,3-dimethylpiperidin-1-ium-1-yl)ethyl] propanethioate
PubChem CID71414371
Molecular FormulaC12H24NOS+
Molecular Weight230.40 g/mol
Exact Mass230.16
IUPAC NameS-[2-(1,3-dimethylpiperidin-1-ium-1-yl)ethyl] propanethioate
SMILESCCC(=O)SCC[N+]1(C)CCCC(C)C1
InChIInChI=1S/C12H24NOS/c1-4-12(14)15-9-8-13(3)7-5-6-11(2)10-13/h11H,4-10H2,1-3H3/q+1
InChIKeyXKJTVRBZZVBLIQ-UHFFFAOYSA-N
XLogP2.53
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.40
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[2-(1,3-dimethylpiperidin-1-ium-1-yl)ethyl] propanethioate?
The IUPAC name of S-[2-(1,3-dimethylpiperidin-1-ium-1-yl)ethyl] propanethioate (CID 71414371) is S-[2-(1,3-dimethylpiperidin-1-ium-1-yl)ethyl] propanethioate.
What is the SMILES notation for S-[2-(1,3-dimethylpiperidin-1-ium-1-yl)ethyl] propanethioate?
The canonical SMILES for S-[2-(1,3-dimethylpiperidin-1-ium-1-yl)ethyl] propanethioate is CCC(=O)SCC[N+]1(C)CCCC(C)C1.
What is the InChIKey of S-[2-(1,3-dimethylpiperidin-1-ium-1-yl)ethyl] propanethioate?
The InChIKey is XKJTVRBZZVBLIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24NOS/c1-4-12(14)15-9-8-13(3)7-5-6-11(2)10-13/h11H,4-10H2,1-3H3/q+1.
What are the key properties of S-[2-(1,3-dimethylpiperidin-1-ium-1-yl)ethyl] propanethioate?
S-[2-(1,3-dimethylpiperidin-1-ium-1-yl)ethyl] propanethioate has a molecular weight of 230.40 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(1,3-dimethylpiperidin-1-ium-1-yl)ethyl] propanethioate is sourced from PubChem (CID 71414371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).