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

C13H26INOS — CID 71414368

IUPACS-[2-(1,3-dimethylpiperidin-1-ium-1-yl)ethyl] butanethioate iodide
SMILESCCCC(=O)SCC[N+]1(C)CCCC(C)C1.[I-]
InChIInChI=1S/C13H26NOS.HI/c1-4-6-13(15)16-10-9-14(3)8-5-7-12(2)11-14;/h12H,4-11H2,1-3H3;1H/q+1;/p-1
InChIKeyLDFRYRJRLAISSF-UHFFFAOYSA-M
MW371.33 g/mol
LogP-0.07
Rot. Bonds5

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

S-[2-(1,3-dimethylpiperidin-1-ium-1-yl)ethyl] butanethioate iodide (PubChem CID 71414368) has the molecular formula C13H26INOS and a molecular weight of 371.33 g/mol. Its IUPAC name is S-[2-(1,3-dimethylpiperidin-1-ium-1-yl)ethyl] butanethioate iodide.

Molecular Properties

Compound NameS-[2-(1,3-dimethylpiperidin-1-ium-1-yl)ethyl] butanethioate iodide
PubChem CID71414368
Molecular FormulaC13H26INOS
Molecular Weight371.33 g/mol
Exact Mass371.08
IUPAC NameS-[2-(1,3-dimethylpiperidin-1-ium-1-yl)ethyl] butanethioate iodide
SMILESCCCC(=O)SCC[N+]1(C)CCCC(C)C1.[I-]
InChIInChI=1S/C13H26NOS.HI/c1-4-6-13(15)16-10-9-14(3)8-5-7-12(2)11-14;/h12H,4-11H2,1-3H3;1H/q+1;/p-1
InChIKeyLDFRYRJRLAISSF-UHFFFAOYSA-M
XLogP-0.07
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.33
LogP ≤ 5-0.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

S-[2-(1,3-dimethylpiperidin-1-ium-1-yl)ethyl] propanethioate
CID 71414371
1-butyl-1,3-dimethylpiperidin-1-ium iodide
CID 66620336
1,3-dimethyl-1-propylpiperidin-1-ium;methane
CID 159441399
S-[2-(4-methylmorpholin-4-ium-4-yl)ethyl] pentanethioate
CID 71414383
S-(2-aminoethyl) butanethioate;hydrochloride
CID 170992696
(1-ethyl-1-methylazepan-1-ium-4-yl) octadecanoate
CID 110188475
S-octadecyl butanethioate;trimethylstannane
CID 173446617
1-butyl-1-methylpyrrolidin-1-ium iodide
CID 11076461
S-(3-trimethoxysilylpropyl) butanethioate
CID 86045035
bis(1-butyl-1-methylpyrrolidin-1-ium);hydrogen sulfate
CID 140689442
1-butyl-1,2-dimethylpyrrolidin-1-ium;1-methyl-1-propylpyrrolidin-1-ium
CID 161031580
1-methyl-1-propylpiperidin-1-ium;1,2,5-trimethyl-1-propylpiperidin-1-ium;1,3,4-trimethyl-1-propylpiperidin-1-ium;1,3,5-trimethyl-1-propylpiperidin-1-ium
CID 162115270

Frequently Asked Questions

What is the IUPAC name of S-[2-(1,3-dimethylpiperidin-1-ium-1-yl)ethyl] butanethioate iodide?
The IUPAC name of S-[2-(1,3-dimethylpiperidin-1-ium-1-yl)ethyl] butanethioate iodide (CID 71414368) is S-[2-(1,3-dimethylpiperidin-1-ium-1-yl)ethyl] butanethioate iodide.
What is the SMILES notation for S-[2-(1,3-dimethylpiperidin-1-ium-1-yl)ethyl] butanethioate iodide?
The canonical SMILES for S-[2-(1,3-dimethylpiperidin-1-ium-1-yl)ethyl] butanethioate iodide is CCCC(=O)SCC[N+]1(C)CCCC(C)C1.[I-].
What is the InChIKey of S-[2-(1,3-dimethylpiperidin-1-ium-1-yl)ethyl] butanethioate iodide?
The InChIKey is LDFRYRJRLAISSF-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H26NOS.HI/c1-4-6-13(15)16-10-9-14(3)8-5-7-12(2)11-14;/h12H,4-11H2,1-3H3;1H/q+1;/p-1.
What are the key properties of S-[2-(1,3-dimethylpiperidin-1-ium-1-yl)ethyl] butanethioate iodide?
S-[2-(1,3-dimethylpiperidin-1-ium-1-yl)ethyl] butanethioate iodide has a molecular weight of 371.33 g/mol, XLogP of -0.07, 5 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] butanethioate iodide is sourced from PubChem (CID 71414368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).