3-hydroxy-5-methylsulfanylthiophene-2,4-dicarbonitrile

C7H4N2OS2 — CID 14119770

IUPAC3-hydroxy-5-methylsulfanylthiophene-2,4-dicarbonitrile
SMILESCSc1sc(C#N)c(O)c1C#N
InChIInChI=1S/C7H4N2OS2/c1-11-7-4(2-8)6(10)5(3-9)12-7/h10H,1H3
InChIKeyYQNDCILINOKUTH-UHFFFAOYSA-N
MW196.26 g/mol
LogP1.92
Rot. Bonds1

About 3-hydroxy-5-methylsulfanylthiophene-2,4-dicarbonitrile

3-hydroxy-5-methylsulfanylthiophene-2,4-dicarbonitrile (PubChem CID 14119770) has the molecular formula C7H4N2OS2 and a molecular weight of 196.26 g/mol. Its IUPAC name is 3-hydroxy-5-methylsulfanylthiophene-2,4-dicarbonitrile.

Molecular Properties

Compound Name3-hydroxy-5-methylsulfanylthiophene-2,4-dicarbonitrile
PubChem CID14119770
Molecular FormulaC7H4N2OS2
Molecular Weight196.26 g/mol
Exact Mass195.98
IUPAC Name3-hydroxy-5-methylsulfanylthiophene-2,4-dicarbonitrile
SMILESCSc1sc(C#N)c(O)c1C#N
InChIInChI=1S/C7H4N2OS2/c1-11-7-4(2-8)6(10)5(3-9)12-7/h10H,1H3
InChIKeyYQNDCILINOKUTH-UHFFFAOYSA-N
XLogP1.92
TPSA67.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.26
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-methylsulfanylthiophene-2,4-dicarbonitrile?
The IUPAC name of 3-hydroxy-5-methylsulfanylthiophene-2,4-dicarbonitrile (CID 14119770) is 3-hydroxy-5-methylsulfanylthiophene-2,4-dicarbonitrile.
What is the SMILES notation for 3-hydroxy-5-methylsulfanylthiophene-2,4-dicarbonitrile?
The canonical SMILES for 3-hydroxy-5-methylsulfanylthiophene-2,4-dicarbonitrile is CSc1sc(C#N)c(O)c1C#N.
What is the InChIKey of 3-hydroxy-5-methylsulfanylthiophene-2,4-dicarbonitrile?
The InChIKey is YQNDCILINOKUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N2OS2/c1-11-7-4(2-8)6(10)5(3-9)12-7/h10H,1H3.
What are the key properties of 3-hydroxy-5-methylsulfanylthiophene-2,4-dicarbonitrile?
3-hydroxy-5-methylsulfanylthiophene-2,4-dicarbonitrile has a molecular weight of 196.26 g/mol, XLogP of 1.92, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-methylsulfanylthiophene-2,4-dicarbonitrile is sourced from PubChem (CID 14119770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).