2-[(E)-but-2-enyl]-1,3-thiazolidine-4-carbonitrile

C8H12N2S — CID 21316424

IUPAC2-[(E)-but-2-enyl]-1,3-thiazolidine-4-carbonitrile
SMILESC/C=C/CC1NC(C#N)CS1
InChIInChI=1S/C8H12N2S/c1-2-3-4-8-10-7(5-9)6-11-8/h2-3,7-8,10H,4,6H2,1H3/b3-2+
InChIKeyIYXBYJJJJIQQFO-NSCUHMNNSA-N
MW168.26 g/mol
LogP1.51
Rot. Bonds2

About 2-[(E)-but-2-enyl]-1,3-thiazolidine-4-carbonitrile

2-[(E)-but-2-enyl]-1,3-thiazolidine-4-carbonitrile (PubChem CID 21316424) has the molecular formula C8H12N2S and a molecular weight of 168.26 g/mol. Its IUPAC name is 2-[(E)-but-2-enyl]-1,3-thiazolidine-4-carbonitrile.

Molecular Properties

Compound Name2-[(E)-but-2-enyl]-1,3-thiazolidine-4-carbonitrile
PubChem CID21316424
Molecular FormulaC8H12N2S
Molecular Weight168.26 g/mol
Exact Mass168.07
IUPAC Name2-[(E)-but-2-enyl]-1,3-thiazolidine-4-carbonitrile
SMILESC/C=C/CC1NC(C#N)CS1
InChIInChI=1S/C8H12N2S/c1-2-3-4-8-10-7(5-9)6-11-8/h2-3,7-8,10H,4,6H2,1H3/b3-2+
InChIKeyIYXBYJJJJIQQFO-NSCUHMNNSA-N
XLogP1.51
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.26
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-but-2-enyl]-1,3-thiazolidine-4-carbonitrile?
The IUPAC name of 2-[(E)-but-2-enyl]-1,3-thiazolidine-4-carbonitrile (CID 21316424) is 2-[(E)-but-2-enyl]-1,3-thiazolidine-4-carbonitrile.
What is the SMILES notation for 2-[(E)-but-2-enyl]-1,3-thiazolidine-4-carbonitrile?
The canonical SMILES for 2-[(E)-but-2-enyl]-1,3-thiazolidine-4-carbonitrile is C/C=C/CC1NC(C#N)CS1.
What is the InChIKey of 2-[(E)-but-2-enyl]-1,3-thiazolidine-4-carbonitrile?
The InChIKey is IYXBYJJJJIQQFO-NSCUHMNNSA-N. The full InChI is InChI=1S/C8H12N2S/c1-2-3-4-8-10-7(5-9)6-11-8/h2-3,7-8,10H,4,6H2,1H3/b3-2+.
What are the key properties of 2-[(E)-but-2-enyl]-1,3-thiazolidine-4-carbonitrile?
2-[(E)-but-2-enyl]-1,3-thiazolidine-4-carbonitrile has a molecular weight of 168.26 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-but-2-enyl]-1,3-thiazolidine-4-carbonitrile is sourced from PubChem (CID 21316424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).