1-cyano-N-prop-2-ynoxymethanesulfonamide

C5H6N2O3S — CID 131222830

IUPAC1-cyano-N-prop-2-ynoxymethanesulfonamide
SMILESC#CCONS(=O)(=O)CC#N
InChIInChI=1S/C5H6N2O3S/c1-2-4-10-7-11(8,9)5-3-6/h1,7H,4-5H2
InChIKeyACTKCUBYXJJLOS-UHFFFAOYSA-N
MW174.18 g/mol
LogP-1.01
Rot. Bonds4

About 1-cyano-N-prop-2-ynoxymethanesulfonamide

1-cyano-N-prop-2-ynoxymethanesulfonamide (PubChem CID 131222830) has the molecular formula C5H6N2O3S and a molecular weight of 174.18 g/mol. Its IUPAC name is 1-cyano-N-prop-2-ynoxymethanesulfonamide.

Molecular Properties

Compound Name1-cyano-N-prop-2-ynoxymethanesulfonamide
PubChem CID131222830
Molecular FormulaC5H6N2O3S
Molecular Weight174.18 g/mol
Exact Mass174.01
IUPAC Name1-cyano-N-prop-2-ynoxymethanesulfonamide
SMILESC#CCONS(=O)(=O)CC#N
InChIInChI=1S/C5H6N2O3S/c1-2-4-10-7-11(8,9)5-3-6/h1,7H,4-5H2
InChIKeyACTKCUBYXJJLOS-UHFFFAOYSA-N
XLogP-1.01
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.18
LogP ≤ 5-1.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-prop-2-ynoxymethanesulfonamide?
The IUPAC name of 1-cyano-N-prop-2-ynoxymethanesulfonamide (CID 131222830) is 1-cyano-N-prop-2-ynoxymethanesulfonamide.
What is the SMILES notation for 1-cyano-N-prop-2-ynoxymethanesulfonamide?
The canonical SMILES for 1-cyano-N-prop-2-ynoxymethanesulfonamide is C#CCONS(=O)(=O)CC#N.
What is the InChIKey of 1-cyano-N-prop-2-ynoxymethanesulfonamide?
The InChIKey is ACTKCUBYXJJLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O3S/c1-2-4-10-7-11(8,9)5-3-6/h1,7H,4-5H2.
What are the key properties of 1-cyano-N-prop-2-ynoxymethanesulfonamide?
1-cyano-N-prop-2-ynoxymethanesulfonamide has a molecular weight of 174.18 g/mol, XLogP of -1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N-prop-2-ynoxymethanesulfonamide is sourced from PubChem (CID 131222830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).