3-formamido-1,1-dioxothiolane-3-carboxylic acid

C6H9NO5S — CID 63689317

IUPAC3-formamido-1,1-dioxothiolane-3-carboxylic acid
SMILESO=CNC1(C(=O)O)CCS(=O)(=O)C1
InChIInChI=1S/C6H9NO5S/c8-4-7-6(5(9)10)1-2-13(11,12)3-6/h4H,1-3H2,(H,7,8)(H,9,10)
InChIKeyFMKYSMIPOBIUHO-UHFFFAOYSA-N
MW207.21 g/mol
LogP-1.63
Rot. Bonds3

About 3-formamido-1,1-dioxothiolane-3-carboxylic acid

3-formamido-1,1-dioxothiolane-3-carboxylic acid (PubChem CID 63689317) has the molecular formula C6H9NO5S and a molecular weight of 207.21 g/mol. Its IUPAC name is 3-formamido-1,1-dioxothiolane-3-carboxylic acid.

Molecular Properties

Compound Name3-formamido-1,1-dioxothiolane-3-carboxylic acid
PubChem CID63689317
Molecular FormulaC6H9NO5S
Molecular Weight207.21 g/mol
Exact Mass207.02
IUPAC Name3-formamido-1,1-dioxothiolane-3-carboxylic acid
SMILESO=CNC1(C(=O)O)CCS(=O)(=O)C1
InChIInChI=1S/C6H9NO5S/c8-4-7-6(5(9)10)1-2-13(11,12)3-6/h4H,1-3H2,(H,7,8)(H,9,10)
InChIKeyFMKYSMIPOBIUHO-UHFFFAOYSA-N
XLogP-1.63
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.21
LogP ≤ 5-1.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-formamidocyclohexane-1-carboxylic acid
CID 61147418
3-(benzylamino)-1,1-dioxothiolane-3-carboxylic acid
CID 63165985
3-(4-methylanilino)-1,1-dioxothiolane-3-carboxylic acid
CID 63166074
2-(1-formamidocyclopentyl)acetic acid
CID 64672964
1,1-dioxo-3-(thiophen-2-ylmethylamino)thiolane-3-carboxylic acid
CID 63166251
1-formamido-4-propylcyclohexane-1-carboxylic acid
CID 63687820
3-(cyclohexylamino)-1,1-dioxothiane-3-carboxylic acid
CID 63911032
1-formamido-4-(trifluoromethyl)cyclohexane-1-carboxylic acid
CID 64756305
1-formamido-3,4-dimethylcyclohexane-1-carboxylic acid
CID 64744877
3-[2-(diethylamino)ethylamino]-1,1-dioxothiane-3-carboxylic acid
CID 63910843
1-formamido-N-phenylcyclopentane-1-carboxamide
CID 15065028
1,1-dioxo-3-(2,2,2-trifluoroethyl)thiolane-3-carboxylic acid
CID 115337894

Frequently Asked Questions

What is the IUPAC name of 3-formamido-1,1-dioxothiolane-3-carboxylic acid?
The IUPAC name of 3-formamido-1,1-dioxothiolane-3-carboxylic acid (CID 63689317) is 3-formamido-1,1-dioxothiolane-3-carboxylic acid.
What is the SMILES notation for 3-formamido-1,1-dioxothiolane-3-carboxylic acid?
The canonical SMILES for 3-formamido-1,1-dioxothiolane-3-carboxylic acid is O=CNC1(C(=O)O)CCS(=O)(=O)C1.
What is the InChIKey of 3-formamido-1,1-dioxothiolane-3-carboxylic acid?
The InChIKey is FMKYSMIPOBIUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO5S/c8-4-7-6(5(9)10)1-2-13(11,12)3-6/h4H,1-3H2,(H,7,8)(H,9,10).
What are the key properties of 3-formamido-1,1-dioxothiolane-3-carboxylic acid?
3-formamido-1,1-dioxothiolane-3-carboxylic acid has a molecular weight of 207.21 g/mol, XLogP of -1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-formamido-1,1-dioxothiolane-3-carboxylic acid is sourced from PubChem (CID 63689317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).