4-[5-(bromomethyl)oxolan-2-yl]-2-methyl-1,3-thiazole

C9H12BrNOS — CID 130583401

IUPAC4-[5-(bromomethyl)oxolan-2-yl]-2-methyl-1,3-thiazole
SMILESCc1nc(C2CCC(CBr)O2)cs1
InChIInChI=1S/C9H12BrNOS/c1-6-11-8(5-13-6)9-3-2-7(4-10)12-9/h5,7,9H,2-4H2,1H3
InChIKeyPNFPSTYZJSISKO-UHFFFAOYSA-N
MW262.17 g/mol
LogP3.07
Rot. Bonds2

About 4-[5-(bromomethyl)oxolan-2-yl]-2-methyl-1,3-thiazole

4-[5-(bromomethyl)oxolan-2-yl]-2-methyl-1,3-thiazole (PubChem CID 130583401) has the molecular formula C9H12BrNOS and a molecular weight of 262.17 g/mol. Its IUPAC name is 4-[5-(bromomethyl)oxolan-2-yl]-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name4-[5-(bromomethyl)oxolan-2-yl]-2-methyl-1,3-thiazole
PubChem CID130583401
Molecular FormulaC9H12BrNOS
Molecular Weight262.17 g/mol
Exact Mass260.98
IUPAC Name4-[5-(bromomethyl)oxolan-2-yl]-2-methyl-1,3-thiazole
SMILESCc1nc(C2CCC(CBr)O2)cs1
InChIInChI=1S/C9H12BrNOS/c1-6-11-8(5-13-6)9-3-2-7(4-10)12-9/h5,7,9H,2-4H2,1H3
InChIKeyPNFPSTYZJSISKO-UHFFFAOYSA-N
XLogP3.07
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.17
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[5-(2-methyl-1,3-thiazol-4-yl)oxolan-2-yl]methanamine
CID 130583609
4-(2-bromocycloheptyl)-2-methyl-1,3-thiazole
CID 131110589
6-bromo-2-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydrochromen-4-one
CID 114674271
[8-methoxy-2-(2-methyl-1,3-thiazol-4-yl)-3,4-dihydro-2H-chromen-6-yl]methanamine
CID 126484116
2,4-dimethyl-1,3-thiazole;ethane;methylcyclobutane
CID 143290404
(3S)-3-(2-methyl-1,3-thiazol-4-yl)morpholine
CID 96626970
2-(2-methyl-1,3-thiazol-4-yl)-2,4-dihydro-1H-furo[3,4-b]pyrazin-3-one
CID 82376841
5-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-3-methyl-1H-pyrazin-2-one
CID 144823607
2-(2-methyl-1,3-thiazol-4-yl)-2,4-dihydro-1H-thieno[3,4-b]pyrazin-3-one
CID 82376389
N-[[2-(2-methyl-1,3-thiazol-4-yl)oxan-3-yl]methyl]propan-1-amine
CID 113472585
5-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]oxolane-2-carboxylic acid
CID 103243336
2-methyl-1-[(2R)-2-(2-methyl-1,3-thiazol-4-yl)pyrrolidin-1-yl]propan-2-amine;hydrochloride
CID 120848647

Frequently Asked Questions

What is the IUPAC name of 4-[5-(bromomethyl)oxolan-2-yl]-2-methyl-1,3-thiazole?
The IUPAC name of 4-[5-(bromomethyl)oxolan-2-yl]-2-methyl-1,3-thiazole (CID 130583401) is 4-[5-(bromomethyl)oxolan-2-yl]-2-methyl-1,3-thiazole.
What is the SMILES notation for 4-[5-(bromomethyl)oxolan-2-yl]-2-methyl-1,3-thiazole?
The canonical SMILES for 4-[5-(bromomethyl)oxolan-2-yl]-2-methyl-1,3-thiazole is Cc1nc(C2CCC(CBr)O2)cs1.
What is the InChIKey of 4-[5-(bromomethyl)oxolan-2-yl]-2-methyl-1,3-thiazole?
The InChIKey is PNFPSTYZJSISKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNOS/c1-6-11-8(5-13-6)9-3-2-7(4-10)12-9/h5,7,9H,2-4H2,1H3.
What are the key properties of 4-[5-(bromomethyl)oxolan-2-yl]-2-methyl-1,3-thiazole?
4-[5-(bromomethyl)oxolan-2-yl]-2-methyl-1,3-thiazole has a molecular weight of 262.17 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(bromomethyl)oxolan-2-yl]-2-methyl-1,3-thiazole is sourced from PubChem (CID 130583401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).