4-(aminooxymethyl)-1,1-dioxothiane-4-carboxylic acid

C7H13NO5S — CID 105480386

IUPAC4-(aminooxymethyl)-1,1-dioxothiane-4-carboxylic acid
SMILESNOCC1(C(=O)O)CCS(=O)(=O)CC1
InChIInChI=1S/C7H13NO5S/c8-13-5-7(6(9)10)1-3-14(11,12)4-2-7/h1-5,8H2,(H,9,10)
InChIKeyLNIBLJCUTOYKSN-UHFFFAOYSA-N
MW223.25 g/mol
LogP-0.84
Rot. Bonds3

About 4-(aminooxymethyl)-1,1-dioxothiane-4-carboxylic acid

4-(aminooxymethyl)-1,1-dioxothiane-4-carboxylic acid (PubChem CID 105480386) has the molecular formula C7H13NO5S and a molecular weight of 223.25 g/mol. Its IUPAC name is 4-(aminooxymethyl)-1,1-dioxothiane-4-carboxylic acid.

Molecular Properties

Compound Name4-(aminooxymethyl)-1,1-dioxothiane-4-carboxylic acid
PubChem CID105480386
Molecular FormulaC7H13NO5S
Molecular Weight223.25 g/mol
Exact Mass223.05
IUPAC Name4-(aminooxymethyl)-1,1-dioxothiane-4-carboxylic acid
SMILESNOCC1(C(=O)O)CCS(=O)(=O)CC1
InChIInChI=1S/C7H13NO5S/c8-13-5-7(6(9)10)1-3-14(11,12)4-2-7/h1-5,8H2,(H,9,10)
InChIKeyLNIBLJCUTOYKSN-UHFFFAOYSA-N
XLogP-0.84
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 5-0.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,1-dioxo-4-propylthiane-4-carboxylic acid
CID 118669196
4-(6-hydroxyhexyl)-1,1-dioxothiane-4-carboxylic acid
CID 146658372
1,1-dioxo-3-(2,2,2-trifluoroethyl)thiolane-3-carboxylic acid
CID 115337894
4-ethylsulfanyl-1,1-dioxothiane-4-carboxylic acid
CID 82237024
1,1-dioxo-4-propylthiane-4-carboxamide
CID 118669204
3-(4-methoxybutyl)-1,1-dioxothiolane-3-carboxylic acid
CID 104650576
1,1-dioxo-3-pent-4-enylthiolane-3-carboxylic acid
CID 115337871
3-[(3,5-difluorophenyl)methyl]-1,1-dioxothiolane-3-carboxylic acid
CID 105410664
3-[(4-iodophenyl)methyl]-1,1-dioxothiolane-3-carboxylic acid
CID 113289960
1-[(1-carboxycyclopentyl)methyl]cyclopentane-1-carboxylic acid
CID 19091044
(4-methyl-1,1-dioxothian-4-yl)methanol
CID 129107203
(4-fluoro-1,1-dioxothian-4-yl)methanol
CID 126845686

Frequently Asked Questions

What is the IUPAC name of 4-(aminooxymethyl)-1,1-dioxothiane-4-carboxylic acid?
The IUPAC name of 4-(aminooxymethyl)-1,1-dioxothiane-4-carboxylic acid (CID 105480386) is 4-(aminooxymethyl)-1,1-dioxothiane-4-carboxylic acid.
What is the SMILES notation for 4-(aminooxymethyl)-1,1-dioxothiane-4-carboxylic acid?
The canonical SMILES for 4-(aminooxymethyl)-1,1-dioxothiane-4-carboxylic acid is NOCC1(C(=O)O)CCS(=O)(=O)CC1.
What is the InChIKey of 4-(aminooxymethyl)-1,1-dioxothiane-4-carboxylic acid?
The InChIKey is LNIBLJCUTOYKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO5S/c8-13-5-7(6(9)10)1-3-14(11,12)4-2-7/h1-5,8H2,(H,9,10).
What are the key properties of 4-(aminooxymethyl)-1,1-dioxothiane-4-carboxylic acid?
4-(aminooxymethyl)-1,1-dioxothiane-4-carboxylic acid has a molecular weight of 223.25 g/mol, XLogP of -0.84, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminooxymethyl)-1,1-dioxothiane-4-carboxylic acid is sourced from PubChem (CID 105480386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).