2-prop-2-enyl-3H-1,2-thiazole

C6H9NS — CID 70391304

IUPAC2-prop-2-enyl-3H-1,2-thiazole
SMILESC=CCN1CC=CS1
InChIInChI=1S/C6H9NS/c1-2-4-7-5-3-6-8-7/h2-3,6H,1,4-5H2
InChIKeyZQUJXTLQTTXHFL-UHFFFAOYSA-N
MW127.21 g/mol
LogP1.65
Rot. Bonds2

About 2-prop-2-enyl-3H-1,2-thiazole

2-prop-2-enyl-3H-1,2-thiazole (PubChem CID 70391304) has the molecular formula C6H9NS and a molecular weight of 127.21 g/mol. Its IUPAC name is 2-prop-2-enyl-3H-1,2-thiazole.

Molecular Properties

Compound Name2-prop-2-enyl-3H-1,2-thiazole
PubChem CID70391304
Molecular FormulaC6H9NS
Molecular Weight127.21 g/mol
Exact Mass127.05
IUPAC Name2-prop-2-enyl-3H-1,2-thiazole
SMILESC=CCN1CC=CS1
InChIInChI=1S/C6H9NS/c1-2-4-7-5-3-6-8-7/h2-3,6H,1,4-5H2
InChIKeyZQUJXTLQTTXHFL-UHFFFAOYSA-N
XLogP1.65
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.21
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enyl-3H-1,2-thiazole?
The IUPAC name of 2-prop-2-enyl-3H-1,2-thiazole (CID 70391304) is 2-prop-2-enyl-3H-1,2-thiazole.
What is the SMILES notation for 2-prop-2-enyl-3H-1,2-thiazole?
The canonical SMILES for 2-prop-2-enyl-3H-1,2-thiazole is C=CCN1CC=CS1.
What is the InChIKey of 2-prop-2-enyl-3H-1,2-thiazole?
The InChIKey is ZQUJXTLQTTXHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NS/c1-2-4-7-5-3-6-8-7/h2-3,6H,1,4-5H2.
What are the key properties of 2-prop-2-enyl-3H-1,2-thiazole?
2-prop-2-enyl-3H-1,2-thiazole has a molecular weight of 127.21 g/mol, XLogP of 1.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enyl-3H-1,2-thiazole is sourced from PubChem (CID 70391304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).