[(3S)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)azanium

C7H16NO3S+ — CID 7128945

IUPAC[(3S)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)azanium
SMILESCOCC[NH2+][C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C7H15NO3S/c1-11-4-3-8-7-2-5-12(9,10)6-7/h7-8H,2-6H2,1H3/p+1/t7-/m0/s1
InChIKeyJCUMFZWFXHIBPH-ZETCQYMHSA-O
MW194.28 g/mol
LogP-1.62
Rot. Bonds4

About [(3S)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)azanium

[(3S)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)azanium (PubChem CID 7128945) has the molecular formula C7H16NO3S+ and a molecular weight of 194.28 g/mol. Its IUPAC name is [(3S)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)azanium.

Molecular Properties

Compound Name[(3S)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)azanium
PubChem CID7128945
Molecular FormulaC7H16NO3S+
Molecular Weight194.28 g/mol
Exact Mass194.08
IUPAC Name[(3S)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)azanium
SMILESCOCC[NH2+][C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C7H15NO3S/c1-11-4-3-8-7-2-5-12(9,10)6-7/h7-8H,2-6H2,1H3/p+1/t7-/m0/s1
InChIKeyJCUMFZWFXHIBPH-ZETCQYMHSA-O
XLogP-1.62
TPSA59.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 5-1.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-((2-Hydroxyethyl)amino)tetrahydrothiophene 1,1-dioxide
CID 422971
2-[(1,1-Dioxidotetrahydro-3-thienyl)amino]ethanol hydrochloride
CID 16896370
3-((2-Methoxyethyl)amino)-1lambda6-thiolane-1,1-dione hydrochloride
CID 16248004
(2-Methoxy-1-methylethyl)tetrahydro-3-thienylamine
CID 2849473
(1,1-Dioxo-tetrahydro-1lambda*6*-thiophen-3-yl)-(3-morpholin-4-yl-propyl)-amine
CID 3144943
(1,1-Dioxo-tetrahydrothiophen-3-yl)-(2-methoxy-ethyl)-amine
CID 3131598
(1,1-Dioxo-tetrahydrothiophen-3-yl)-(3-methoxy-propyl)-amine
CID 3131599
N-(2-hydroxyethyl)tetrahydrothiophen-3-aminium 1,1-dioxide chloride
CID 21206235
1,1-dioxo-N-[2-(2,2,2-trifluoroethoxy)ethyl]thiolan-3-amine
CID 61492634
1,1-dioxo-N-[2-(trifluoromethoxy)ethyl]thiolan-3-amine
CID 65803617
1,1-dioxo-N-[2-(1,1,1-trifluoropropan-2-yloxy)ethyl]thiolan-3-amine
CID 66276188
N-[2-(2,2-difluoroethoxy)ethyl]-1,1-dioxothiolan-3-amine
CID 82009551

Frequently Asked Questions

What is the IUPAC name of [(3S)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)azanium?
The IUPAC name of [(3S)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)azanium (CID 7128945) is [(3S)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)azanium.
What is the SMILES notation for [(3S)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)azanium?
The canonical SMILES for [(3S)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)azanium is COCC[NH2+][C@H]1CCS(=O)(=O)C1.
What is the InChIKey of [(3S)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)azanium?
The InChIKey is JCUMFZWFXHIBPH-ZETCQYMHSA-O. The full InChI is InChI=1S/C7H15NO3S/c1-11-4-3-8-7-2-5-12(9,10)6-7/h7-8H,2-6H2,1H3/p+1/t7-/m0/s1.
What are the key properties of [(3S)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)azanium?
[(3S)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)azanium has a molecular weight of 194.28 g/mol, XLogP of -1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)azanium is sourced from PubChem (CID 7128945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).