propyl azanylidynemethanesulfonate

C4H7NO3S — CID 89251531

IUPACpropyl azanylidynemethanesulfonate
SMILESCCCOS(=O)(=O)C#N
InChIInChI=1S/C4H7NO3S/c1-2-3-8-9(6,7)4-5/h2-3H2,1H3
InChIKeyVTIQYOCJESLJPO-UHFFFAOYSA-N
MW149.17 g/mol
LogP0.22
Rot. Bonds3

About propyl azanylidynemethanesulfonate

propyl azanylidynemethanesulfonate (PubChem CID 89251531) has the molecular formula C4H7NO3S and a molecular weight of 149.17 g/mol. Its IUPAC name is propyl azanylidynemethanesulfonate.

Molecular Properties

Compound Namepropyl azanylidynemethanesulfonate
PubChem CID89251531
Molecular FormulaC4H7NO3S
Molecular Weight149.17 g/mol
Exact Mass149.01
IUPAC Namepropyl azanylidynemethanesulfonate
SMILESCCCOS(=O)(=O)C#N
InChIInChI=1S/C4H7NO3S/c1-2-3-8-9(6,7)4-5/h2-3H2,1H3
InChIKeyVTIQYOCJESLJPO-UHFFFAOYSA-N
XLogP0.22
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.17
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'sulfonyl_cyanide', 'substructure': 'N/A'}

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Related Compounds

propyl hydrogen sulfate;hydrate
CID 88639002
1-ethoxysulfonylsulfonyloxypropane
CID 90767531
propyl propane-2-sulfonate
CID 19702370
methanamine;propyl hydrogen sulfate
CID 174898654
ethanamine;propyl methanesulfonate
CID 91463182
ethyl propyl sulfate;hydrochloride
CID 175489043
2-fluoroethyl propyl sulfate
CID 166171774
propyl butane-1-sulfonate
CID 12843900
propyl 2-aminoethanesulfonate
CID 54028272
dimethylamino propyl sulfate
CID 165093192
propoxysulfonyloxysulfonyl ethanesulfonate
CID 150088008
propyl hydrogen sulfate;sulfane;urea
CID 174898459

Frequently Asked Questions

What is the IUPAC name of propyl azanylidynemethanesulfonate?
The IUPAC name of propyl azanylidynemethanesulfonate (CID 89251531) is propyl azanylidynemethanesulfonate.
What is the SMILES notation for propyl azanylidynemethanesulfonate?
The canonical SMILES for propyl azanylidynemethanesulfonate is CCCOS(=O)(=O)C#N.
What is the InChIKey of propyl azanylidynemethanesulfonate?
The InChIKey is VTIQYOCJESLJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO3S/c1-2-3-8-9(6,7)4-5/h2-3H2,1H3.
What are the key properties of propyl azanylidynemethanesulfonate?
propyl azanylidynemethanesulfonate has a molecular weight of 149.17 g/mol, XLogP of 0.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl azanylidynemethanesulfonate is sourced from PubChem (CID 89251531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).