3-(1,3-thiazol-2-yl)hex-2-enenitrile

C9H10N2S — CID 69328957

IUPAC3-(1,3-thiazol-2-yl)hex-2-enenitrile
SMILESCCCC(=CC#N)c1nccs1
InChIInChI=1S/C9H10N2S/c1-2-3-8(4-5-10)9-11-6-7-12-9/h4,6-7H,2-3H2,1H3
InChIKeyDNXGVCKEQUDKAD-UHFFFAOYSA-N
MW178.26 g/mol
LogP2.85
Rot. Bonds3

About 3-(1,3-thiazol-2-yl)hex-2-enenitrile

3-(1,3-thiazol-2-yl)hex-2-enenitrile (PubChem CID 69328957) has the molecular formula C9H10N2S and a molecular weight of 178.26 g/mol. Its IUPAC name is 3-(1,3-thiazol-2-yl)hex-2-enenitrile.

Molecular Properties

Compound Name3-(1,3-thiazol-2-yl)hex-2-enenitrile
PubChem CID69328957
Molecular FormulaC9H10N2S
Molecular Weight178.26 g/mol
Exact Mass178.06
IUPAC Name3-(1,3-thiazol-2-yl)hex-2-enenitrile
SMILESCCCC(=CC#N)c1nccs1
InChIInChI=1S/C9H10N2S/c1-2-3-8(4-5-10)9-11-6-7-12-9/h4,6-7H,2-3H2,1H3
InChIKeyDNXGVCKEQUDKAD-UHFFFAOYSA-N
XLogP2.85
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.26
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-thiazol-2-yl)hex-2-enenitrile?
The IUPAC name of 3-(1,3-thiazol-2-yl)hex-2-enenitrile (CID 69328957) is 3-(1,3-thiazol-2-yl)hex-2-enenitrile.
What is the SMILES notation for 3-(1,3-thiazol-2-yl)hex-2-enenitrile?
The canonical SMILES for 3-(1,3-thiazol-2-yl)hex-2-enenitrile is CCCC(=CC#N)c1nccs1.
What is the InChIKey of 3-(1,3-thiazol-2-yl)hex-2-enenitrile?
The InChIKey is DNXGVCKEQUDKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2S/c1-2-3-8(4-5-10)9-11-6-7-12-9/h4,6-7H,2-3H2,1H3.
What are the key properties of 3-(1,3-thiazol-2-yl)hex-2-enenitrile?
3-(1,3-thiazol-2-yl)hex-2-enenitrile has a molecular weight of 178.26 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-thiazol-2-yl)hex-2-enenitrile is sourced from PubChem (CID 69328957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).