1-thiomorpholin-4-yl-2-(2,4,5-trimethyl-1,3-thiazol-3-ium-3-yl)ethanone chloride

C12H19ClN2OS2 — CID 87584788

IUPAC1-thiomorpholin-4-yl-2-(2,4,5-trimethyl-1,3-thiazol-3-ium-3-yl)ethanone chloride
SMILESCc1sc(C)[n+](CC(=O)N2CCSCC2)c1C.[Cl-]
InChIInChI=1S/C12H19N2OS2.ClH/c1-9-10(2)17-11(3)14(9)8-12(15)13-4-6-16-7-5-13;/h4-8H2,1-3H3;1H/q+1;/p-1
InChIKeyOLUWCFDBQKMXET-UHFFFAOYSA-M
MW306.88 g/mol
LogP-1.46
Rot. Bonds2

About 1-thiomorpholin-4-yl-2-(2,4,5-trimethyl-1,3-thiazol-3-ium-3-yl)ethanone chloride

1-thiomorpholin-4-yl-2-(2,4,5-trimethyl-1,3-thiazol-3-ium-3-yl)ethanone chloride (PubChem CID 87584788) has the molecular formula C12H19ClN2OS2 and a molecular weight of 306.88 g/mol. Its IUPAC name is 1-thiomorpholin-4-yl-2-(2,4,5-trimethyl-1,3-thiazol-3-ium-3-yl)ethanone chloride.

Molecular Properties

Compound Name1-thiomorpholin-4-yl-2-(2,4,5-trimethyl-1,3-thiazol-3-ium-3-yl)ethanone chloride
PubChem CID87584788
Molecular FormulaC12H19ClN2OS2
Molecular Weight306.88 g/mol
Exact Mass306.06
IUPAC Name1-thiomorpholin-4-yl-2-(2,4,5-trimethyl-1,3-thiazol-3-ium-3-yl)ethanone chloride
SMILESCc1sc(C)[n+](CC(=O)N2CCSCC2)c1C.[Cl-]
InChIInChI=1S/C12H19N2OS2.ClH/c1-9-10(2)17-11(3)14(9)8-12(15)13-4-6-16-7-5-13;/h4-8H2,1-3H3;1H/q+1;/p-1
InChIKeyOLUWCFDBQKMXET-UHFFFAOYSA-M
XLogP-1.46
TPSA24.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.88
LogP ≤ 5-1.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-thiomorpholin-4-yl-2-(2,4,5-trimethyl-1,3-thiazol-3-ium-3-yl)ethanone chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 72109117
CID 72109117
CID 9836782
CID 9836782
CID 9859926
CID 9859926
CID 9881820
CID 9881820
CID 9943136
CID 9943136
CID 9943137
CID 9943137
CID 9944323
CID 9944323
CID 10131240
CID 10131240
CID 10220375
CID 10220375
CID 22671478
CID 22671478
CID 22671495
CID 22671495
CID 22671498
CID 22671498

Frequently Asked Questions

What is the IUPAC name of 1-thiomorpholin-4-yl-2-(2,4,5-trimethyl-1,3-thiazol-3-ium-3-yl)ethanone chloride?
The IUPAC name of 1-thiomorpholin-4-yl-2-(2,4,5-trimethyl-1,3-thiazol-3-ium-3-yl)ethanone chloride (CID 87584788) is 1-thiomorpholin-4-yl-2-(2,4,5-trimethyl-1,3-thiazol-3-ium-3-yl)ethanone chloride.
What is the SMILES notation for 1-thiomorpholin-4-yl-2-(2,4,5-trimethyl-1,3-thiazol-3-ium-3-yl)ethanone chloride?
The canonical SMILES for 1-thiomorpholin-4-yl-2-(2,4,5-trimethyl-1,3-thiazol-3-ium-3-yl)ethanone chloride is Cc1sc(C)[n+](CC(=O)N2CCSCC2)c1C.[Cl-].
What is the InChIKey of 1-thiomorpholin-4-yl-2-(2,4,5-trimethyl-1,3-thiazol-3-ium-3-yl)ethanone chloride?
The InChIKey is OLUWCFDBQKMXET-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H19N2OS2.ClH/c1-9-10(2)17-11(3)14(9)8-12(15)13-4-6-16-7-5-13;/h4-8H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 1-thiomorpholin-4-yl-2-(2,4,5-trimethyl-1,3-thiazol-3-ium-3-yl)ethanone chloride?
1-thiomorpholin-4-yl-2-(2,4,5-trimethyl-1,3-thiazol-3-ium-3-yl)ethanone chloride has a molecular weight of 306.88 g/mol, XLogP of -1.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-thiomorpholin-4-yl-2-(2,4,5-trimethyl-1,3-thiazol-3-ium-3-yl)ethanone chloride is sourced from PubChem (CID 87584788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).