2-[[(3R,4S)-4-methoxy-1,1-dioxothiolan-3-yl]azaniumyl]acetate

C7H13NO5S — CID 2305361

IUPAC2-[[(3R,4S)-4-methoxy-1,1-dioxothiolan-3-yl]azaniumyl]acetate
SMILESCO[C@@H]1CS(=O)(=O)C[C@@H]1[NH2+]CC(=O)[O-]
InChIInChI=1S/C7H13NO5S/c1-13-6-4-14(11,12)3-5(6)8-2-7(9)10/h5-6,8H,2-4H2,1H3,(H,9,10)/t5-,6+/m0/s1
InChIKeyYAJFFFKVZOWLMX-NTSWFWBYSA-N
MW223.25 g/mol
LogP-3.89
Rot. Bonds4

About 2-[[(3R,4S)-4-methoxy-1,1-dioxothiolan-3-yl]azaniumyl]acetate

2-[[(3R,4S)-4-methoxy-1,1-dioxothiolan-3-yl]azaniumyl]acetate (PubChem CID 2305361) has the molecular formula C7H13NO5S and a molecular weight of 223.25 g/mol. Its IUPAC name is 2-[[(3R,4S)-4-methoxy-1,1-dioxothiolan-3-yl]azaniumyl]acetate.

Molecular Properties

Compound Name2-[[(3R,4S)-4-methoxy-1,1-dioxothiolan-3-yl]azaniumyl]acetate
PubChem CID2305361
Molecular FormulaC7H13NO5S
Molecular Weight223.25 g/mol
Exact Mass223.05
IUPAC Name2-[[(3R,4S)-4-methoxy-1,1-dioxothiolan-3-yl]azaniumyl]acetate
SMILESCO[C@@H]1CS(=O)(=O)C[C@@H]1[NH2+]CC(=O)[O-]
InChIInChI=1S/C7H13NO5S/c1-13-6-4-14(11,12)3-5(6)8-2-7(9)10/h5-6,8H,2-4H2,1H3,(H,9,10)/t5-,6+/m0/s1
InChIKeyYAJFFFKVZOWLMX-NTSWFWBYSA-N
XLogP-3.89
TPSA100.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 5-3.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[(3R,4S)-4-methoxy-1,1-dioxothiolan-3-yl]azaniumyl]acetate with MolForge

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Related Compounds

4-(3,4-dimethoxypyrrolidin-1-yl)-1,1-dioxothiolan-3-ol
CID 103536907
(3S,4R,5R,6S)-4,5-diazido-3,6-dimethoxythiepane 1,1-dioxide
CID 11098243
[4-(4-acetyloxy-1,1-dioxothiolan-3-yl)sulfanyl-1,1-dioxothiolan-3-yl] acetate
CID 12571134
methyl 2-[(3S,4S)-4-(2-methoxy-2-oxoethyl)-1,1-dioxothiolan-3-yl]acetate
CID 6555935
[(3S,4R)-4-carbonochloridoyloxy-1,1-dioxothiolan-3-yl] carbonochloridate
CID 98144247
[(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]-methylazanium
CID 7059078
N-(4-methoxy-1,1-dioxothiolan-3-yl)-2-(3-methylpyrrolidin-1-yl)acetamide
CID 154764316
[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl] acetate
CID 6994876
[(3S,4S)-4-nitro-1,1-dioxothiolan-3-yl] acetate
CID 40531556
(3S,4S)-1,1-dioxothiolane-3,4-diol
CID 7059048
3,4-bis(1-methoxyethoxy)thiolane 1,1-dioxide
CID 70598976
2-[1-(2-methoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-1-piperidin-1-ylethanone
CID 78087862

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,4S)-4-methoxy-1,1-dioxothiolan-3-yl]azaniumyl]acetate?
The IUPAC name of 2-[[(3R,4S)-4-methoxy-1,1-dioxothiolan-3-yl]azaniumyl]acetate (CID 2305361) is 2-[[(3R,4S)-4-methoxy-1,1-dioxothiolan-3-yl]azaniumyl]acetate.
What is the SMILES notation for 2-[[(3R,4S)-4-methoxy-1,1-dioxothiolan-3-yl]azaniumyl]acetate?
The canonical SMILES for 2-[[(3R,4S)-4-methoxy-1,1-dioxothiolan-3-yl]azaniumyl]acetate is CO[C@@H]1CS(=O)(=O)C[C@@H]1[NH2+]CC(=O)[O-].
What is the InChIKey of 2-[[(3R,4S)-4-methoxy-1,1-dioxothiolan-3-yl]azaniumyl]acetate?
The InChIKey is YAJFFFKVZOWLMX-NTSWFWBYSA-N. The full InChI is InChI=1S/C7H13NO5S/c1-13-6-4-14(11,12)3-5(6)8-2-7(9)10/h5-6,8H,2-4H2,1H3,(H,9,10)/t5-,6+/m0/s1.
What are the key properties of 2-[[(3R,4S)-4-methoxy-1,1-dioxothiolan-3-yl]azaniumyl]acetate?
2-[[(3R,4S)-4-methoxy-1,1-dioxothiolan-3-yl]azaniumyl]acetate has a molecular weight of 223.25 g/mol, XLogP of -3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,4S)-4-methoxy-1,1-dioxothiolan-3-yl]azaniumyl]acetate is sourced from PubChem (CID 2305361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).