(5-aminothiadiazol-4-yl)-methylsulfonylmethanone

C4H5N3O3S2 — CID 117214823

IUPAC(5-aminothiadiazol-4-yl)-methylsulfonylmethanone
SMILESCS(=O)(=O)C(=O)c1nnsc1N
InChIInChI=1S/C4H5N3O3S2/c1-12(9,10)4(8)2-3(5)11-7-6-2/h5H2,1H3
InChIKeyMHLAQIJPTSEHMS-UHFFFAOYSA-N
MW207.24 g/mol
LogP-0.69
Rot. Bonds1

About (5-aminothiadiazol-4-yl)-methylsulfonylmethanone

(5-aminothiadiazol-4-yl)-methylsulfonylmethanone (PubChem CID 117214823) has the molecular formula C4H5N3O3S2 and a molecular weight of 207.24 g/mol. Its IUPAC name is (5-aminothiadiazol-4-yl)-methylsulfonylmethanone.

Molecular Properties

Compound Name(5-aminothiadiazol-4-yl)-methylsulfonylmethanone
PubChem CID117214823
Molecular FormulaC4H5N3O3S2
Molecular Weight207.24 g/mol
Exact Mass206.98
IUPAC Name(5-aminothiadiazol-4-yl)-methylsulfonylmethanone
SMILESCS(=O)(=O)C(=O)c1nnsc1N
InChIInChI=1S/C4H5N3O3S2/c1-12(9,10)4(8)2-3(5)11-7-6-2/h5H2,1H3
InChIKeyMHLAQIJPTSEHMS-UHFFFAOYSA-N
XLogP-0.69
TPSA103.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.24
LogP ≤ 5-0.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-aminothiadiazol-4-yl)-methylsulfonylmethanone?
The IUPAC name of (5-aminothiadiazol-4-yl)-methylsulfonylmethanone (CID 117214823) is (5-aminothiadiazol-4-yl)-methylsulfonylmethanone.
What is the SMILES notation for (5-aminothiadiazol-4-yl)-methylsulfonylmethanone?
The canonical SMILES for (5-aminothiadiazol-4-yl)-methylsulfonylmethanone is CS(=O)(=O)C(=O)c1nnsc1N.
What is the InChIKey of (5-aminothiadiazol-4-yl)-methylsulfonylmethanone?
The InChIKey is MHLAQIJPTSEHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N3O3S2/c1-12(9,10)4(8)2-3(5)11-7-6-2/h5H2,1H3.
What are the key properties of (5-aminothiadiazol-4-yl)-methylsulfonylmethanone?
(5-aminothiadiazol-4-yl)-methylsulfonylmethanone has a molecular weight of 207.24 g/mol, XLogP of -0.69, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-aminothiadiazol-4-yl)-methylsulfonylmethanone is sourced from PubChem (CID 117214823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).