2-(4,4-dimethyl-3-morpholin-4-ium-4-yl-1,1-dioxothietan-2-yl)propan-2-ol

C12H24NO4S+ — CID 3346077

IUPAC2-(4,4-dimethyl-3-morpholin-4-ium-4-yl-1,1-dioxothietan-2-yl)propan-2-ol
SMILESCC(C)(O)C1C([NH+]2CCOCC2)C(C)(C)S1(=O)=O
InChIInChI=1S/C12H23NO4S/c1-11(2,14)10-9(12(3,4)18(10,15)16)13-5-7-17-8-6-13/h9-10,14H,5-8H2,1-4H3/p+1
InChIKeyQZENCEXEELNUEF-UHFFFAOYSA-O
MW278.39 g/mol
LogP-1.38
Rot. Bonds2

About 2-(4,4-dimethyl-3-morpholin-4-ium-4-yl-1,1-dioxothietan-2-yl)propan-2-ol

2-(4,4-dimethyl-3-morpholin-4-ium-4-yl-1,1-dioxothietan-2-yl)propan-2-ol (PubChem CID 3346077) has the molecular formula C12H24NO4S+ and a molecular weight of 278.39 g/mol. Its IUPAC name is 2-(4,4-dimethyl-3-morpholin-4-ium-4-yl-1,1-dioxothietan-2-yl)propan-2-ol.

Molecular Properties

Compound Name2-(4,4-dimethyl-3-morpholin-4-ium-4-yl-1,1-dioxothietan-2-yl)propan-2-ol
PubChem CID3346077
Molecular FormulaC12H24NO4S+
Molecular Weight278.39 g/mol
Exact Mass278.14
IUPAC Name2-(4,4-dimethyl-3-morpholin-4-ium-4-yl-1,1-dioxothietan-2-yl)propan-2-ol
SMILESCC(C)(O)C1C([NH+]2CCOCC2)C(C)(C)S1(=O)=O
InChIInChI=1S/C12H23NO4S/c1-11(2,14)10-9(12(3,4)18(10,15)16)13-5-7-17-8-6-13/h9-10,14H,5-8H2,1-4H3/p+1
InChIKeyQZENCEXEELNUEF-UHFFFAOYSA-O
XLogP-1.38
TPSA68.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 5-1.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(4,4-dimethyl-3-morpholin-4-ium-4-yl-1,1-dioxothietan-2-yl)propan-2-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dimethyl-3-morpholin-4-ium-4-yl-1,1-dioxothietan-2-yl)propan-2-ol?
The IUPAC name of 2-(4,4-dimethyl-3-morpholin-4-ium-4-yl-1,1-dioxothietan-2-yl)propan-2-ol (CID 3346077) is 2-(4,4-dimethyl-3-morpholin-4-ium-4-yl-1,1-dioxothietan-2-yl)propan-2-ol.
What is the SMILES notation for 2-(4,4-dimethyl-3-morpholin-4-ium-4-yl-1,1-dioxothietan-2-yl)propan-2-ol?
The canonical SMILES for 2-(4,4-dimethyl-3-morpholin-4-ium-4-yl-1,1-dioxothietan-2-yl)propan-2-ol is CC(C)(O)C1C([NH+]2CCOCC2)C(C)(C)S1(=O)=O.
What is the InChIKey of 2-(4,4-dimethyl-3-morpholin-4-ium-4-yl-1,1-dioxothietan-2-yl)propan-2-ol?
The InChIKey is QZENCEXEELNUEF-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H23NO4S/c1-11(2,14)10-9(12(3,4)18(10,15)16)13-5-7-17-8-6-13/h9-10,14H,5-8H2,1-4H3/p+1.
What are the key properties of 2-(4,4-dimethyl-3-morpholin-4-ium-4-yl-1,1-dioxothietan-2-yl)propan-2-ol?
2-(4,4-dimethyl-3-morpholin-4-ium-4-yl-1,1-dioxothietan-2-yl)propan-2-ol has a molecular weight of 278.39 g/mol, XLogP of -1.38, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethyl-3-morpholin-4-ium-4-yl-1,1-dioxothietan-2-yl)propan-2-ol is sourced from PubChem (CID 3346077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).