S-[1-(4-methylmorpholin-4-ium-4-yl)propan-2-yl] ethanethioate iodide

C10H20INO2S — CID 71323280

IUPACS-[1-(4-methylmorpholin-4-ium-4-yl)propan-2-yl] ethanethioate iodide
SMILESCC(=O)SC(C)C[N+]1(C)CCOCC1.[I-]
InChIInChI=1S/C10H20NO2S.HI/c1-9(14-10(2)12)8-11(3)4-6-13-7-5-11;/h9H,4-8H2,1-3H3;1H/q+1;/p-1
InChIKeyVSYCKMAJOCHTDS-UHFFFAOYSA-M
MW345.25 g/mol
LogP-1.86
Rot. Bonds3

About S-[1-(4-methylmorpholin-4-ium-4-yl)propan-2-yl] ethanethioate iodide

S-[1-(4-methylmorpholin-4-ium-4-yl)propan-2-yl] ethanethioate iodide (PubChem CID 71323280) has the molecular formula C10H20INO2S and a molecular weight of 345.25 g/mol. Its IUPAC name is S-[1-(4-methylmorpholin-4-ium-4-yl)propan-2-yl] ethanethioate iodide.

Molecular Properties

Compound NameS-[1-(4-methylmorpholin-4-ium-4-yl)propan-2-yl] ethanethioate iodide
PubChem CID71323280
Molecular FormulaC10H20INO2S
Molecular Weight345.25 g/mol
Exact Mass345.03
IUPAC NameS-[1-(4-methylmorpholin-4-ium-4-yl)propan-2-yl] ethanethioate iodide
SMILESCC(=O)SC(C)C[N+]1(C)CCOCC1.[I-]
InChIInChI=1S/C10H20NO2S.HI/c1-9(14-10(2)12)8-11(3)4-6-13-7-5-11;/h9H,4-8H2,1-3H3;1H/q+1;/p-1
InChIKeyVSYCKMAJOCHTDS-UHFFFAOYSA-M
XLogP-1.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.25
LogP ≤ 5-1.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of S-[1-(4-methylmorpholin-4-ium-4-yl)propan-2-yl] ethanethioate iodide?
The IUPAC name of S-[1-(4-methylmorpholin-4-ium-4-yl)propan-2-yl] ethanethioate iodide (CID 71323280) is S-[1-(4-methylmorpholin-4-ium-4-yl)propan-2-yl] ethanethioate iodide.
What is the SMILES notation for S-[1-(4-methylmorpholin-4-ium-4-yl)propan-2-yl] ethanethioate iodide?
The canonical SMILES for S-[1-(4-methylmorpholin-4-ium-4-yl)propan-2-yl] ethanethioate iodide is CC(=O)SC(C)C[N+]1(C)CCOCC1.[I-].
What is the InChIKey of S-[1-(4-methylmorpholin-4-ium-4-yl)propan-2-yl] ethanethioate iodide?
The InChIKey is VSYCKMAJOCHTDS-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H20NO2S.HI/c1-9(14-10(2)12)8-11(3)4-6-13-7-5-11;/h9H,4-8H2,1-3H3;1H/q+1;/p-1.
What are the key properties of S-[1-(4-methylmorpholin-4-ium-4-yl)propan-2-yl] ethanethioate iodide?
S-[1-(4-methylmorpholin-4-ium-4-yl)propan-2-yl] ethanethioate iodide has a molecular weight of 345.25 g/mol, XLogP of -1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-(4-methylmorpholin-4-ium-4-yl)propan-2-yl] ethanethioate iodide is sourced from PubChem (CID 71323280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).