5-(4,4-difluorobut-3-enyl)-3-methyl-1,2-thiazole

C8H9F2NS — CID 54261562

IUPAC5-(4,4-difluorobut-3-enyl)-3-methyl-1,2-thiazole
SMILESCc1cc(CCC=C(F)F)sn1
InChIInChI=1S/C8H9F2NS/c1-6-5-7(12-11-6)3-2-4-8(9)10/h4-5H,2-3H2,1H3
InChIKeyJXJILMORABDBSZ-UHFFFAOYSA-N
MW189.23 g/mol
LogP3.16
Rot. Bonds3

About 5-(4,4-difluorobut-3-enyl)-3-methyl-1,2-thiazole

5-(4,4-difluorobut-3-enyl)-3-methyl-1,2-thiazole (PubChem CID 54261562) has the molecular formula C8H9F2NS and a molecular weight of 189.23 g/mol. Its IUPAC name is 5-(4,4-difluorobut-3-enyl)-3-methyl-1,2-thiazole.

Molecular Properties

Compound Name5-(4,4-difluorobut-3-enyl)-3-methyl-1,2-thiazole
PubChem CID54261562
Molecular FormulaC8H9F2NS
Molecular Weight189.23 g/mol
Exact Mass189.04
IUPAC Name5-(4,4-difluorobut-3-enyl)-3-methyl-1,2-thiazole
SMILESCc1cc(CCC=C(F)F)sn1
InChIInChI=1S/C8H9F2NS/c1-6-5-7(12-11-6)3-2-4-8(9)10/h4-5H,2-3H2,1H3
InChIKeyJXJILMORABDBSZ-UHFFFAOYSA-N
XLogP3.16
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.23
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(4,4-difluorobut-3-enyl)-3-methyl-1,2-thiazole?
The IUPAC name of 5-(4,4-difluorobut-3-enyl)-3-methyl-1,2-thiazole (CID 54261562) is 5-(4,4-difluorobut-3-enyl)-3-methyl-1,2-thiazole.
What is the SMILES notation for 5-(4,4-difluorobut-3-enyl)-3-methyl-1,2-thiazole?
The canonical SMILES for 5-(4,4-difluorobut-3-enyl)-3-methyl-1,2-thiazole is Cc1cc(CCC=C(F)F)sn1.
What is the InChIKey of 5-(4,4-difluorobut-3-enyl)-3-methyl-1,2-thiazole?
The InChIKey is JXJILMORABDBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F2NS/c1-6-5-7(12-11-6)3-2-4-8(9)10/h4-5H,2-3H2,1H3.
What are the key properties of 5-(4,4-difluorobut-3-enyl)-3-methyl-1,2-thiazole?
5-(4,4-difluorobut-3-enyl)-3-methyl-1,2-thiazole has a molecular weight of 189.23 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4-difluorobut-3-enyl)-3-methyl-1,2-thiazole is sourced from PubChem (CID 54261562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).