trimethyl-(2-oxothiolan-3-yl)azanium acetate

C9H17NO3S — CID 87655811

IUPACtrimethyl-(2-oxothiolan-3-yl)azanium acetate
SMILESCC(=O)[O-].C[N+](C)(C)C1CCSC1=O
InChIInChI=1S/C7H14NOS.C2H4O2/c1-8(2,3)6-4-5-10-7(6)9;1-2(3)4/h6H,4-5H2,1-3H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyDXNOXZQLCKOBFT-UHFFFAOYSA-M
MW219.31 g/mol
LogP-0.52
Rot. Bonds1

About trimethyl-(2-oxothiolan-3-yl)azanium acetate

trimethyl-(2-oxothiolan-3-yl)azanium acetate (PubChem CID 87655811) has the molecular formula C9H17NO3S and a molecular weight of 219.31 g/mol. Its IUPAC name is trimethyl-(2-oxothiolan-3-yl)azanium acetate.

Molecular Properties

Compound Nametrimethyl-(2-oxothiolan-3-yl)azanium acetate
PubChem CID87655811
Molecular FormulaC9H17NO3S
Molecular Weight219.31 g/mol
Exact Mass219.09
IUPAC Nametrimethyl-(2-oxothiolan-3-yl)azanium acetate
SMILESCC(=O)[O-].C[N+](C)(C)C1CCSC1=O
InChIInChI=1S/C7H14NOS.C2H4O2/c1-8(2,3)6-4-5-10-7(6)9;1-2(3)4/h6H,4-5H2,1-3H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyDXNOXZQLCKOBFT-UHFFFAOYSA-M
XLogP-0.52
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 5-0.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

sodium;cyclohexane-1,4-dione;acetate
CID 175584436
1,3-bis(2-oxothiolan-3-yl)urea
CID 110189672
3-(1-hydroxy-2-methylpropyl)thiolan-2-one
CID 15636334
boranuide;bis(tetramethylazanium);acetate
CID 173250936
3-methyl-N-(2-oxothiolan-3-yl)but-3-enamide
CID 144639488
azanide;platinum(2+);acetate
CID 11988358
(3S)-3-methylsulfanylthiolan-2-one
CID 138638634
[(3S)-2-oxothiolan-3-yl]azanium
CID 7057930
(2-oxothiolan-3-yl)azanium
CID 46398697
3-ethanethioylthian-2-one
CID 134985866
calcium;cyclohexanone;diacetate
CID 175148585
magnesium;bromocyclopropane;diacetate
CID 175020388

Frequently Asked Questions

What is the IUPAC name of trimethyl-(2-oxothiolan-3-yl)azanium acetate?
The IUPAC name of trimethyl-(2-oxothiolan-3-yl)azanium acetate (CID 87655811) is trimethyl-(2-oxothiolan-3-yl)azanium acetate.
What is the SMILES notation for trimethyl-(2-oxothiolan-3-yl)azanium acetate?
The canonical SMILES for trimethyl-(2-oxothiolan-3-yl)azanium acetate is CC(=O)[O-].C[N+](C)(C)C1CCSC1=O.
What is the InChIKey of trimethyl-(2-oxothiolan-3-yl)azanium acetate?
The InChIKey is DXNOXZQLCKOBFT-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H14NOS.C2H4O2/c1-8(2,3)6-4-5-10-7(6)9;1-2(3)4/h6H,4-5H2,1-3H3;1H3,(H,3,4)/q+1;/p-1.
What are the key properties of trimethyl-(2-oxothiolan-3-yl)azanium acetate?
trimethyl-(2-oxothiolan-3-yl)azanium acetate has a molecular weight of 219.31 g/mol, XLogP of -0.52, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-(2-oxothiolan-3-yl)azanium acetate is sourced from PubChem (CID 87655811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).