4-bromo-2-but-1-en-2-yl-1,3-thiazole

C7H8BrNS — CID 126544157

IUPAC4-bromo-2-but-1-en-2-yl-1,3-thiazole
SMILESC=C(CC)c1nc(Br)cs1
InChIInChI=1S/C7H8BrNS/c1-3-5(2)7-9-6(8)4-10-7/h4H,2-3H2,1H3
InChIKeyASRUSAVGRFXUCV-UHFFFAOYSA-N
MW218.12 g/mol
LogP3.33
Rot. Bonds2

About 4-bromo-2-but-1-en-2-yl-1,3-thiazole

4-bromo-2-but-1-en-2-yl-1,3-thiazole (PubChem CID 126544157) has the molecular formula C7H8BrNS and a molecular weight of 218.12 g/mol. Its IUPAC name is 4-bromo-2-but-1-en-2-yl-1,3-thiazole.

Molecular Properties

Compound Name4-bromo-2-but-1-en-2-yl-1,3-thiazole
PubChem CID126544157
Molecular FormulaC7H8BrNS
Molecular Weight218.12 g/mol
Exact Mass216.96
IUPAC Name4-bromo-2-but-1-en-2-yl-1,3-thiazole
SMILESC=C(CC)c1nc(Br)cs1
InChIInChI=1S/C7H8BrNS/c1-3-5(2)7-9-6(8)4-10-7/h4H,2-3H2,1H3
InChIKeyASRUSAVGRFXUCV-UHFFFAOYSA-N
XLogP3.33
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.12
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-but-1-en-2-yl-1,3-thiazole?
The IUPAC name of 4-bromo-2-but-1-en-2-yl-1,3-thiazole (CID 126544157) is 4-bromo-2-but-1-en-2-yl-1,3-thiazole.
What is the SMILES notation for 4-bromo-2-but-1-en-2-yl-1,3-thiazole?
The canonical SMILES for 4-bromo-2-but-1-en-2-yl-1,3-thiazole is C=C(CC)c1nc(Br)cs1.
What is the InChIKey of 4-bromo-2-but-1-en-2-yl-1,3-thiazole?
The InChIKey is ASRUSAVGRFXUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrNS/c1-3-5(2)7-9-6(8)4-10-7/h4H,2-3H2,1H3.
What are the key properties of 4-bromo-2-but-1-en-2-yl-1,3-thiazole?
4-bromo-2-but-1-en-2-yl-1,3-thiazole has a molecular weight of 218.12 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-but-1-en-2-yl-1,3-thiazole is sourced from PubChem (CID 126544157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).