[2-bromo-2-(1,3-thiazol-4-yl)ethyl] formate

C6H6BrNO2S — CID 174536644

IUPAC[2-bromo-2-(1,3-thiazol-4-yl)ethyl] formate
SMILESO=COCC(Br)c1cscn1
InChIInChI=1S/C6H6BrNO2S/c7-5(1-10-4-9)6-2-11-3-8-6/h2-5H,1H2
InChIKeyVSFNLXSPAORLOY-UHFFFAOYSA-N
MW236.09 g/mol
LogP1.75
Rot. Bonds4

About [2-bromo-2-(1,3-thiazol-4-yl)ethyl] formate

[2-bromo-2-(1,3-thiazol-4-yl)ethyl] formate (PubChem CID 174536644) has the molecular formula C6H6BrNO2S and a molecular weight of 236.09 g/mol. Its IUPAC name is [2-bromo-2-(1,3-thiazol-4-yl)ethyl] formate.

Molecular Properties

Compound Name[2-bromo-2-(1,3-thiazol-4-yl)ethyl] formate
PubChem CID174536644
Molecular FormulaC6H6BrNO2S
Molecular Weight236.09 g/mol
Exact Mass234.93
IUPAC Name[2-bromo-2-(1,3-thiazol-4-yl)ethyl] formate
SMILESO=COCC(Br)c1cscn1
InChIInChI=1S/C6H6BrNO2S/c7-5(1-10-4-9)6-2-11-3-8-6/h2-5H,1H2
InChIKeyVSFNLXSPAORLOY-UHFFFAOYSA-N
XLogP1.75
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.09
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-bromo-2-(1,3-thiazol-4-yl)ethyl] formate?
The IUPAC name of [2-bromo-2-(1,3-thiazol-4-yl)ethyl] formate (CID 174536644) is [2-bromo-2-(1,3-thiazol-4-yl)ethyl] formate.
What is the SMILES notation for [2-bromo-2-(1,3-thiazol-4-yl)ethyl] formate?
The canonical SMILES for [2-bromo-2-(1,3-thiazol-4-yl)ethyl] formate is O=COCC(Br)c1cscn1.
What is the InChIKey of [2-bromo-2-(1,3-thiazol-4-yl)ethyl] formate?
The InChIKey is VSFNLXSPAORLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrNO2S/c7-5(1-10-4-9)6-2-11-3-8-6/h2-5H,1H2.
What are the key properties of [2-bromo-2-(1,3-thiazol-4-yl)ethyl] formate?
[2-bromo-2-(1,3-thiazol-4-yl)ethyl] formate has a molecular weight of 236.09 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-2-(1,3-thiazol-4-yl)ethyl] formate is sourced from PubChem (CID 174536644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).