S-[2-(4-methylmorpholin-4-ium-4-yl)ethyl] pentanethioate

C12H24NO2S+ — CID 71414383

IUPACS-[2-(4-methylmorpholin-4-ium-4-yl)ethyl] pentanethioate
SMILESCCCCC(=O)SCC[N+]1(C)CCOCC1
InChIInChI=1S/C12H24NO2S/c1-3-4-5-12(14)16-11-8-13(2)6-9-15-10-7-13/h3-11H2,1-2H3/q+1
InChIKeySTFXYDHJGIGDBS-UHFFFAOYSA-N
MW246.40 g/mol
LogP1.91
Rot. Bonds6

About S-[2-(4-methylmorpholin-4-ium-4-yl)ethyl] pentanethioate

S-[2-(4-methylmorpholin-4-ium-4-yl)ethyl] pentanethioate (PubChem CID 71414383) has the molecular formula C12H24NO2S+ and a molecular weight of 246.40 g/mol. Its IUPAC name is S-[2-(4-methylmorpholin-4-ium-4-yl)ethyl] pentanethioate.

Molecular Properties

Compound NameS-[2-(4-methylmorpholin-4-ium-4-yl)ethyl] pentanethioate
PubChem CID71414383
Molecular FormulaC12H24NO2S+
Molecular Weight246.40 g/mol
Exact Mass246.15
IUPAC NameS-[2-(4-methylmorpholin-4-ium-4-yl)ethyl] pentanethioate
SMILESCCCCC(=O)SCC[N+]1(C)CCOCC1
InChIInChI=1S/C12H24NO2S/c1-3-4-5-12(14)16-11-8-13(2)6-9-15-10-7-13/h3-11H2,1-2H3/q+1
InChIKeySTFXYDHJGIGDBS-UHFFFAOYSA-N
XLogP1.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-hexyl-4-methylmorpholin-4-ium hydroxide
CID 15768567
N-[3-(4-methylmorpholin-4-ium-4-yl)propyl]octadecanamide
CID 3023894
N-[(4-methylmorpholin-4-ium-4-yl)methyl]octadecanamide
CID 159292297
ethyl 6-(4-methylmorpholin-4-ium-4-yl)hexanoate
CID 135319428
S-[2-(1,3-dimethylpiperidin-1-ium-1-yl)ethyl] butanethioate iodide
CID 71414368
5-[3-(4-methylmorpholin-4-ium-4-yl)propanoyloxy]pentyl 3-(4-methylmorpholin-4-ium-4-yl)propanoate
CID 10484596
S-(pentanoylsulfanylmethyl) pentanethioate
CID 139978714
S-butyl nonanethioate
CID 10421399
dodecyl 2-(4-methylmorpholin-4-ium-4-yl)ethyl phosphate
CID 10763151
2-(4-methylmorpholin-4-ium-4-yl)ethoxy-octadecylphosphinate
CID 23641597
2-(4-hexadecylmorpholin-4-ium-4-yl)acetic acid
CID 58880786
trimethyl-[3-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]-3-oxopropyl]azanium
CID 3029482

Frequently Asked Questions

What is the IUPAC name of S-[2-(4-methylmorpholin-4-ium-4-yl)ethyl] pentanethioate?
The IUPAC name of S-[2-(4-methylmorpholin-4-ium-4-yl)ethyl] pentanethioate (CID 71414383) is S-[2-(4-methylmorpholin-4-ium-4-yl)ethyl] pentanethioate.
What is the SMILES notation for S-[2-(4-methylmorpholin-4-ium-4-yl)ethyl] pentanethioate?
The canonical SMILES for S-[2-(4-methylmorpholin-4-ium-4-yl)ethyl] pentanethioate is CCCCC(=O)SCC[N+]1(C)CCOCC1.
What is the InChIKey of S-[2-(4-methylmorpholin-4-ium-4-yl)ethyl] pentanethioate?
The InChIKey is STFXYDHJGIGDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24NO2S/c1-3-4-5-12(14)16-11-8-13(2)6-9-15-10-7-13/h3-11H2,1-2H3/q+1.
What are the key properties of S-[2-(4-methylmorpholin-4-ium-4-yl)ethyl] pentanethioate?
S-[2-(4-methylmorpholin-4-ium-4-yl)ethyl] pentanethioate has a molecular weight of 246.40 g/mol, XLogP of 1.91, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(4-methylmorpholin-4-ium-4-yl)ethyl] pentanethioate is sourced from PubChem (CID 71414383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).