2-(thiadiazol-4-yl)acetonitrile

C4H3N3S — CID 23165058

IUPAC2-(thiadiazol-4-yl)acetonitrile
SMILESN#CCc1csnn1
InChIInChI=1S/C4H3N3S/c5-2-1-4-3-8-7-6-4/h3H,1H2
InChIKeyQFBSJVJUFWUZPZ-UHFFFAOYSA-N
MW125.16 g/mol
LogP0.60
Rot. Bonds1

About 2-(thiadiazol-4-yl)acetonitrile

2-(thiadiazol-4-yl)acetonitrile (PubChem CID 23165058) has the molecular formula C4H3N3S and a molecular weight of 125.16 g/mol. Its IUPAC name is 2-(thiadiazol-4-yl)acetonitrile.

Molecular Properties

Compound Name2-(thiadiazol-4-yl)acetonitrile
PubChem CID23165058
Molecular FormulaC4H3N3S
Molecular Weight125.16 g/mol
Exact Mass125.00
IUPAC Name2-(thiadiazol-4-yl)acetonitrile
SMILESN#CCc1csnn1
InChIInChI=1S/C4H3N3S/c5-2-1-4-3-8-7-6-4/h3H,1H2
InChIKeyQFBSJVJUFWUZPZ-UHFFFAOYSA-N
XLogP0.60
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.16
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(thiadiazol-4-yl)acetonitrile?
The IUPAC name of 2-(thiadiazol-4-yl)acetonitrile (CID 23165058) is 2-(thiadiazol-4-yl)acetonitrile.
What is the SMILES notation for 2-(thiadiazol-4-yl)acetonitrile?
The canonical SMILES for 2-(thiadiazol-4-yl)acetonitrile is N#CCc1csnn1.
What is the InChIKey of 2-(thiadiazol-4-yl)acetonitrile?
The InChIKey is QFBSJVJUFWUZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3N3S/c5-2-1-4-3-8-7-6-4/h3H,1H2.
What are the key properties of 2-(thiadiazol-4-yl)acetonitrile?
2-(thiadiazol-4-yl)acetonitrile has a molecular weight of 125.16 g/mol, XLogP of 0.60, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thiadiazol-4-yl)acetonitrile is sourced from PubChem (CID 23165058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).