2-(3-cyano-1,1-dioxothiolan-3-yl)-2-hydroxyacetic acid

C7H9NO5S — CID 115338365

IUPAC2-(3-cyano-1,1-dioxothiolan-3-yl)-2-hydroxyacetic acid
SMILESN#CC1(C(O)C(=O)O)CCS(=O)(=O)C1
InChIInChI=1S/C7H9NO5S/c8-3-7(5(9)6(10)11)1-2-14(12,13)4-7/h5,9H,1-2,4H2,(H,10,11)
InChIKeyMAKPIWUROMXRCV-UHFFFAOYSA-N
MW219.22 g/mol
LogP-1.24
Rot. Bonds2

About 2-(3-cyano-1,1-dioxothiolan-3-yl)-2-hydroxyacetic acid

2-(3-cyano-1,1-dioxothiolan-3-yl)-2-hydroxyacetic acid (PubChem CID 115338365) has the molecular formula C7H9NO5S and a molecular weight of 219.22 g/mol. Its IUPAC name is 2-(3-cyano-1,1-dioxothiolan-3-yl)-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-(3-cyano-1,1-dioxothiolan-3-yl)-2-hydroxyacetic acid
PubChem CID115338365
Molecular FormulaC7H9NO5S
Molecular Weight219.22 g/mol
Exact Mass219.02
IUPAC Name2-(3-cyano-1,1-dioxothiolan-3-yl)-2-hydroxyacetic acid
SMILESN#CC1(C(O)C(=O)O)CCS(=O)(=O)C1
InChIInChI=1S/C7H9NO5S/c8-3-7(5(9)6(10)11)1-2-14(12,13)4-7/h5,9H,1-2,4H2,(H,10,11)
InChIKeyMAKPIWUROMXRCV-UHFFFAOYSA-N
XLogP-1.24
TPSA115.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.22
LogP ≤ 5-1.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-1,1-dioxothiolan-3-yl)-2-hydroxyacetic acid?
The IUPAC name of 2-(3-cyano-1,1-dioxothiolan-3-yl)-2-hydroxyacetic acid (CID 115338365) is 2-(3-cyano-1,1-dioxothiolan-3-yl)-2-hydroxyacetic acid.
What is the SMILES notation for 2-(3-cyano-1,1-dioxothiolan-3-yl)-2-hydroxyacetic acid?
The canonical SMILES for 2-(3-cyano-1,1-dioxothiolan-3-yl)-2-hydroxyacetic acid is N#CC1(C(O)C(=O)O)CCS(=O)(=O)C1.
What is the InChIKey of 2-(3-cyano-1,1-dioxothiolan-3-yl)-2-hydroxyacetic acid?
The InChIKey is MAKPIWUROMXRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO5S/c8-3-7(5(9)6(10)11)1-2-14(12,13)4-7/h5,9H,1-2,4H2,(H,10,11).
What are the key properties of 2-(3-cyano-1,1-dioxothiolan-3-yl)-2-hydroxyacetic acid?
2-(3-cyano-1,1-dioxothiolan-3-yl)-2-hydroxyacetic acid has a molecular weight of 219.22 g/mol, XLogP of -1.24, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-1,1-dioxothiolan-3-yl)-2-hydroxyacetic acid is sourced from PubChem (CID 115338365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).