5-(4-bromo-1,3-thiazol-2-yl)pent-4-yn-2-ol

C8H8BrNOS — CID 134498539

IUPAC5-(4-bromo-1,3-thiazol-2-yl)pent-4-yn-2-ol
SMILESCC(O)CC#Cc1nc(Br)cs1
InChIInChI=1S/C8H8BrNOS/c1-6(11)3-2-4-8-10-7(9)5-12-8/h5-6,11H,3H2,1H3
InChIKeyYBIGBSSNLQQALO-UHFFFAOYSA-N
MW246.13 g/mol
LogP2.03
Rot. Bonds1

About 5-(4-bromo-1,3-thiazol-2-yl)pent-4-yn-2-ol

5-(4-bromo-1,3-thiazol-2-yl)pent-4-yn-2-ol (PubChem CID 134498539) has the molecular formula C8H8BrNOS and a molecular weight of 246.13 g/mol. Its IUPAC name is 5-(4-bromo-1,3-thiazol-2-yl)pent-4-yn-2-ol.

Molecular Properties

Compound Name5-(4-bromo-1,3-thiazol-2-yl)pent-4-yn-2-ol
PubChem CID134498539
Molecular FormulaC8H8BrNOS
Molecular Weight246.13 g/mol
Exact Mass244.95
IUPAC Name5-(4-bromo-1,3-thiazol-2-yl)pent-4-yn-2-ol
SMILESCC(O)CC#Cc1nc(Br)cs1
InChIInChI=1S/C8H8BrNOS/c1-6(11)3-2-4-8-10-7(9)5-12-8/h5-6,11H,3H2,1H3
InChIKeyYBIGBSSNLQQALO-UHFFFAOYSA-N
XLogP2.03
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.13
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-1,3-thiazol-2-yl)pent-4-yn-2-ol?
The IUPAC name of 5-(4-bromo-1,3-thiazol-2-yl)pent-4-yn-2-ol (CID 134498539) is 5-(4-bromo-1,3-thiazol-2-yl)pent-4-yn-2-ol.
What is the SMILES notation for 5-(4-bromo-1,3-thiazol-2-yl)pent-4-yn-2-ol?
The canonical SMILES for 5-(4-bromo-1,3-thiazol-2-yl)pent-4-yn-2-ol is CC(O)CC#Cc1nc(Br)cs1.
What is the InChIKey of 5-(4-bromo-1,3-thiazol-2-yl)pent-4-yn-2-ol?
The InChIKey is YBIGBSSNLQQALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNOS/c1-6(11)3-2-4-8-10-7(9)5-12-8/h5-6,11H,3H2,1H3.
What are the key properties of 5-(4-bromo-1,3-thiazol-2-yl)pent-4-yn-2-ol?
5-(4-bromo-1,3-thiazol-2-yl)pent-4-yn-2-ol has a molecular weight of 246.13 g/mol, XLogP of 2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-1,3-thiazol-2-yl)pent-4-yn-2-ol is sourced from PubChem (CID 134498539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).