2-[2-(cyanomethylamino)-2-oxoethyl]sulfinylacetic acid

C6H8N2O4S — CID 60981994

IUPAC2-[2-(cyanomethylamino)-2-oxoethyl]sulfinylacetic acid
SMILESN#CCNC(=O)CS(=O)CC(=O)O
InChIInChI=1S/C6H8N2O4S/c7-1-2-8-5(9)3-13(12)4-6(10)11/h2-4H2,(H,8,9)(H,10,11)
InChIKeyCEFZBSOTPGTDFD-UHFFFAOYSA-N
MW204.21 g/mol
LogP-1.54
Rot. Bonds5

About 2-[2-(cyanomethylamino)-2-oxoethyl]sulfinylacetic acid

2-[2-(cyanomethylamino)-2-oxoethyl]sulfinylacetic acid (PubChem CID 60981994) has the molecular formula C6H8N2O4S and a molecular weight of 204.21 g/mol. Its IUPAC name is 2-[2-(cyanomethylamino)-2-oxoethyl]sulfinylacetic acid.

Molecular Properties

Compound Name2-[2-(cyanomethylamino)-2-oxoethyl]sulfinylacetic acid
PubChem CID60981994
Molecular FormulaC6H8N2O4S
Molecular Weight204.21 g/mol
Exact Mass204.02
IUPAC Name2-[2-(cyanomethylamino)-2-oxoethyl]sulfinylacetic acid
SMILESN#CCNC(=O)CS(=O)CC(=O)O
InChIInChI=1S/C6H8N2O4S/c7-1-2-8-5(9)3-13(12)4-6(10)11/h2-4H2,(H,8,9)(H,10,11)
InChIKeyCEFZBSOTPGTDFD-UHFFFAOYSA-N
XLogP-1.54
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.21
LogP ≤ 5-1.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyanomethylamino)-2-oxoethyl]sulfinylacetic acid?
The IUPAC name of 2-[2-(cyanomethylamino)-2-oxoethyl]sulfinylacetic acid (CID 60981994) is 2-[2-(cyanomethylamino)-2-oxoethyl]sulfinylacetic acid.
What is the SMILES notation for 2-[2-(cyanomethylamino)-2-oxoethyl]sulfinylacetic acid?
The canonical SMILES for 2-[2-(cyanomethylamino)-2-oxoethyl]sulfinylacetic acid is N#CCNC(=O)CS(=O)CC(=O)O.
What is the InChIKey of 2-[2-(cyanomethylamino)-2-oxoethyl]sulfinylacetic acid?
The InChIKey is CEFZBSOTPGTDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O4S/c7-1-2-8-5(9)3-13(12)4-6(10)11/h2-4H2,(H,8,9)(H,10,11).
What are the key properties of 2-[2-(cyanomethylamino)-2-oxoethyl]sulfinylacetic acid?
2-[2-(cyanomethylamino)-2-oxoethyl]sulfinylacetic acid has a molecular weight of 204.21 g/mol, XLogP of -1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyanomethylamino)-2-oxoethyl]sulfinylacetic acid is sourced from PubChem (CID 60981994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).