3-but-2-enyl-2-methylidene-1,3-thiazole

C8H11NS — CID 123962385

IUPAC3-but-2-enyl-2-methylidene-1,3-thiazole
SMILESC=C1SC=CN1CC=CC
InChIInChI=1S/C8H11NS/c1-3-4-5-9-6-7-10-8(9)2/h3-4,6-7H,2,5H2,1H3
InChIKeyJQTSRIUGIYWSGR-UHFFFAOYSA-N
MW153.25 g/mol
LogP2.55
Rot. Bonds2

About 3-but-2-enyl-2-methylidene-1,3-thiazole

3-but-2-enyl-2-methylidene-1,3-thiazole (PubChem CID 123962385) has the molecular formula C8H11NS and a molecular weight of 153.25 g/mol. Its IUPAC name is 3-but-2-enyl-2-methylidene-1,3-thiazole.

Molecular Properties

Compound Name3-but-2-enyl-2-methylidene-1,3-thiazole
PubChem CID123962385
Molecular FormulaC8H11NS
Molecular Weight153.25 g/mol
Exact Mass153.06
IUPAC Name3-but-2-enyl-2-methylidene-1,3-thiazole
SMILESC=C1SC=CN1CC=CC
InChIInChI=1S/C8H11NS/c1-3-4-5-9-6-7-10-8(9)2/h3-4,6-7H,2,5H2,1H3
InChIKeyJQTSRIUGIYWSGR-UHFFFAOYSA-N
XLogP2.55
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.25
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-but-2-enyl-2-methylidene-1,3-thiazole?
The IUPAC name of 3-but-2-enyl-2-methylidene-1,3-thiazole (CID 123962385) is 3-but-2-enyl-2-methylidene-1,3-thiazole.
What is the SMILES notation for 3-but-2-enyl-2-methylidene-1,3-thiazole?
The canonical SMILES for 3-but-2-enyl-2-methylidene-1,3-thiazole is C=C1SC=CN1CC=CC.
What is the InChIKey of 3-but-2-enyl-2-methylidene-1,3-thiazole?
The InChIKey is JQTSRIUGIYWSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NS/c1-3-4-5-9-6-7-10-8(9)2/h3-4,6-7H,2,5H2,1H3.
What are the key properties of 3-but-2-enyl-2-methylidene-1,3-thiazole?
3-but-2-enyl-2-methylidene-1,3-thiazole has a molecular weight of 153.25 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-2-enyl-2-methylidene-1,3-thiazole is sourced from PubChem (CID 123962385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).