5-propylsulfonyl-1,3,4-thiadiazole-2-carbonitrile

C6H7N3O2S2 — CID 21163850

IUPAC5-propylsulfonyl-1,3,4-thiadiazole-2-carbonitrile
SMILESCCCS(=O)(=O)c1nnc(C#N)s1
InChIInChI=1S/C6H7N3O2S2/c1-2-3-13(10,11)6-9-8-5(4-7)12-6/h2-3H2,1H3
InChIKeySLHFIJRYKZTCDF-UHFFFAOYSA-N
MW217.27 g/mol
LogP0.59
Rot. Bonds3

About 5-propylsulfonyl-1,3,4-thiadiazole-2-carbonitrile

5-propylsulfonyl-1,3,4-thiadiazole-2-carbonitrile (PubChem CID 21163850) has the molecular formula C6H7N3O2S2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 5-propylsulfonyl-1,3,4-thiadiazole-2-carbonitrile.

Molecular Properties

Compound Name5-propylsulfonyl-1,3,4-thiadiazole-2-carbonitrile
PubChem CID21163850
Molecular FormulaC6H7N3O2S2
Molecular Weight217.27 g/mol
Exact Mass217.00
IUPAC Name5-propylsulfonyl-1,3,4-thiadiazole-2-carbonitrile
SMILESCCCS(=O)(=O)c1nnc(C#N)s1
InChIInChI=1S/C6H7N3O2S2/c1-2-3-13(10,11)6-9-8-5(4-7)12-6/h2-3H2,1H3
InChIKeySLHFIJRYKZTCDF-UHFFFAOYSA-N
XLogP0.59
TPSA83.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-propylsulfonyl-1,3,4-thiadiazole-2-carbonitrile?
The IUPAC name of 5-propylsulfonyl-1,3,4-thiadiazole-2-carbonitrile (CID 21163850) is 5-propylsulfonyl-1,3,4-thiadiazole-2-carbonitrile.
What is the SMILES notation for 5-propylsulfonyl-1,3,4-thiadiazole-2-carbonitrile?
The canonical SMILES for 5-propylsulfonyl-1,3,4-thiadiazole-2-carbonitrile is CCCS(=O)(=O)c1nnc(C#N)s1.
What is the InChIKey of 5-propylsulfonyl-1,3,4-thiadiazole-2-carbonitrile?
The InChIKey is SLHFIJRYKZTCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O2S2/c1-2-3-13(10,11)6-9-8-5(4-7)12-6/h2-3H2,1H3.
What are the key properties of 5-propylsulfonyl-1,3,4-thiadiazole-2-carbonitrile?
5-propylsulfonyl-1,3,4-thiadiazole-2-carbonitrile has a molecular weight of 217.27 g/mol, XLogP of 0.59, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propylsulfonyl-1,3,4-thiadiazole-2-carbonitrile is sourced from PubChem (CID 21163850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).