cyanomethylsulfamic acid

C2H4N2O3S — CID 155384638

IUPACcyanomethylsulfamic acid
SMILESN#CCNS(=O)(=O)O
InChIInChI=1S/C2H4N2O3S/c3-1-2-4-8(5,6)7/h4H,2H2,(H,5,6,7)
InChIKeyUMVJLJUHEOTJNC-UHFFFAOYSA-N
MW136.13 g/mol
LogP-1.10
Rot. Bonds2

About cyanomethylsulfamic acid

cyanomethylsulfamic acid (PubChem CID 155384638) has the molecular formula C2H4N2O3S and a molecular weight of 136.13 g/mol. Its IUPAC name is cyanomethylsulfamic acid.

Molecular Properties

Compound Namecyanomethylsulfamic acid
PubChem CID155384638
Molecular FormulaC2H4N2O3S
Molecular Weight136.13 g/mol
Exact Mass135.99
IUPAC Namecyanomethylsulfamic acid
SMILESN#CCNS(=O)(=O)O
InChIInChI=1S/C2H4N2O3S/c3-1-2-4-8(5,6)7/h4H,2H2,(H,5,6,7)
InChIKeyUMVJLJUHEOTJNC-UHFFFAOYSA-N
XLogP-1.10
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.13
LogP ≤ 5-1.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyanomethylsulfamic acid?
The IUPAC name of cyanomethylsulfamic acid (CID 155384638) is cyanomethylsulfamic acid.
What is the SMILES notation for cyanomethylsulfamic acid?
The canonical SMILES for cyanomethylsulfamic acid is N#CCNS(=O)(=O)O.
What is the InChIKey of cyanomethylsulfamic acid?
The InChIKey is UMVJLJUHEOTJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4N2O3S/c3-1-2-4-8(5,6)7/h4H,2H2,(H,5,6,7).
What are the key properties of cyanomethylsulfamic acid?
cyanomethylsulfamic acid has a molecular weight of 136.13 g/mol, XLogP of -1.10, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethylsulfamic acid is sourced from PubChem (CID 155384638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).