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

C8H11N3OS2 — CID 21163780

IUPAC5-pentylsulfinyl-1,3,4-thiadiazole-2-carbonitrile
SMILESCCCCCS(=O)c1nnc(C#N)s1
InChIInChI=1S/C8H11N3OS2/c1-2-3-4-5-14(12)8-11-10-7(6-9)13-8/h2-5H2,1H3
InChIKeyZTQKDCOBLSXWHT-UHFFFAOYSA-N
MW229.33 g/mol
LogP1.71
Rot. Bonds5

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

5-pentylsulfinyl-1,3,4-thiadiazole-2-carbonitrile (PubChem CID 21163780) has the molecular formula C8H11N3OS2 and a molecular weight of 229.33 g/mol. Its IUPAC name is 5-pentylsulfinyl-1,3,4-thiadiazole-2-carbonitrile.

Molecular Properties

Compound Name5-pentylsulfinyl-1,3,4-thiadiazole-2-carbonitrile
PubChem CID21163780
Molecular FormulaC8H11N3OS2
Molecular Weight229.33 g/mol
Exact Mass229.03
IUPAC Name5-pentylsulfinyl-1,3,4-thiadiazole-2-carbonitrile
SMILESCCCCCS(=O)c1nnc(C#N)s1
InChIInChI=1S/C8H11N3OS2/c1-2-3-4-5-14(12)8-11-10-7(6-9)13-8/h2-5H2,1H3
InChIKeyZTQKDCOBLSXWHT-UHFFFAOYSA-N
XLogP1.71
TPSA66.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.33
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-pentylsulfinyl-1,3,4-thiadiazole-2-carbonitrile?
The IUPAC name of 5-pentylsulfinyl-1,3,4-thiadiazole-2-carbonitrile (CID 21163780) is 5-pentylsulfinyl-1,3,4-thiadiazole-2-carbonitrile.
What is the SMILES notation for 5-pentylsulfinyl-1,3,4-thiadiazole-2-carbonitrile?
The canonical SMILES for 5-pentylsulfinyl-1,3,4-thiadiazole-2-carbonitrile is CCCCCS(=O)c1nnc(C#N)s1.
What is the InChIKey of 5-pentylsulfinyl-1,3,4-thiadiazole-2-carbonitrile?
The InChIKey is ZTQKDCOBLSXWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3OS2/c1-2-3-4-5-14(12)8-11-10-7(6-9)13-8/h2-5H2,1H3.
What are the key properties of 5-pentylsulfinyl-1,3,4-thiadiazole-2-carbonitrile?
5-pentylsulfinyl-1,3,4-thiadiazole-2-carbonitrile has a molecular weight of 229.33 g/mol, XLogP of 1.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pentylsulfinyl-1,3,4-thiadiazole-2-carbonitrile is sourced from PubChem (CID 21163780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).