2-(1,3-thiazol-3-ium-3-yl)-1-thiophen-2-ylethanone bromide

C9H8BrNOS2 — CID 22671527

IUPAC2-(1,3-thiazol-3-ium-3-yl)-1-thiophen-2-ylethanone bromide
SMILESO=C(C[n+]1ccsc1)c1cccs1.[Br-]
InChIInChI=1S/C9H8NOS2.BrH/c11-8(9-2-1-4-13-9)6-10-3-5-12-7-10;/h1-5,7H,6H2;1H/q+1;/p-1
InChIKeyHTKJZDXVZXNXFC-UHFFFAOYSA-M
MW290.21 g/mol
LogP-1.02
Rot. Bonds3

About 2-(1,3-thiazol-3-ium-3-yl)-1-thiophen-2-ylethanone bromide

2-(1,3-thiazol-3-ium-3-yl)-1-thiophen-2-ylethanone bromide (PubChem CID 22671527) has the molecular formula C9H8BrNOS2 and a molecular weight of 290.21 g/mol. Its IUPAC name is 2-(1,3-thiazol-3-ium-3-yl)-1-thiophen-2-ylethanone bromide.

Molecular Properties

Compound Name2-(1,3-thiazol-3-ium-3-yl)-1-thiophen-2-ylethanone bromide
PubChem CID22671527
Molecular FormulaC9H8BrNOS2
Molecular Weight290.21 g/mol
Exact Mass288.92
IUPAC Name2-(1,3-thiazol-3-ium-3-yl)-1-thiophen-2-ylethanone bromide
SMILESO=C(C[n+]1ccsc1)c1cccs1.[Br-]
InChIInChI=1S/C9H8NOS2.BrH/c11-8(9-2-1-4-13-9)6-10-3-5-12-7-10;/h1-5,7H,6H2;1H/q+1;/p-1
InChIKeyHTKJZDXVZXNXFC-UHFFFAOYSA-M
XLogP-1.02
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.21
LogP ≤ 5-1.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-thiazol-3-ium-3-yl)-1-thiophen-2-ylethanone bromide?
The IUPAC name of 2-(1,3-thiazol-3-ium-3-yl)-1-thiophen-2-ylethanone bromide (CID 22671527) is 2-(1,3-thiazol-3-ium-3-yl)-1-thiophen-2-ylethanone bromide.
What is the SMILES notation for 2-(1,3-thiazol-3-ium-3-yl)-1-thiophen-2-ylethanone bromide?
The canonical SMILES for 2-(1,3-thiazol-3-ium-3-yl)-1-thiophen-2-ylethanone bromide is O=C(C[n+]1ccsc1)c1cccs1.[Br-].
What is the InChIKey of 2-(1,3-thiazol-3-ium-3-yl)-1-thiophen-2-ylethanone bromide?
The InChIKey is HTKJZDXVZXNXFC-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H8NOS2.BrH/c11-8(9-2-1-4-13-9)6-10-3-5-12-7-10;/h1-5,7H,6H2;1H/q+1;/p-1.
What are the key properties of 2-(1,3-thiazol-3-ium-3-yl)-1-thiophen-2-ylethanone bromide?
2-(1,3-thiazol-3-ium-3-yl)-1-thiophen-2-ylethanone bromide has a molecular weight of 290.21 g/mol, XLogP of -1.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-thiazol-3-ium-3-yl)-1-thiophen-2-ylethanone bromide is sourced from PubChem (CID 22671527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).