4-(4-bromo-1,3-thiazol-2-yl)-3-methyloxan-4-ol

C9H12BrNO2S — CID 130491477

IUPAC4-(4-bromo-1,3-thiazol-2-yl)-3-methyloxan-4-ol
SMILESCC1COCCC1(O)c1nc(Br)cs1
InChIInChI=1S/C9H12BrNO2S/c1-6-4-13-3-2-9(6,12)8-11-7(10)5-14-8/h5-6,12H,2-4H2,1H3
InChIKeyFTZRWUDFPPUPKF-UHFFFAOYSA-N
MW278.17 g/mol
LogP2.15
Rot. Bonds1

About 4-(4-bromo-1,3-thiazol-2-yl)-3-methyloxan-4-ol

4-(4-bromo-1,3-thiazol-2-yl)-3-methyloxan-4-ol (PubChem CID 130491477) has the molecular formula C9H12BrNO2S and a molecular weight of 278.17 g/mol. Its IUPAC name is 4-(4-bromo-1,3-thiazol-2-yl)-3-methyloxan-4-ol.

Molecular Properties

Compound Name4-(4-bromo-1,3-thiazol-2-yl)-3-methyloxan-4-ol
PubChem CID130491477
Molecular FormulaC9H12BrNO2S
Molecular Weight278.17 g/mol
Exact Mass276.98
IUPAC Name4-(4-bromo-1,3-thiazol-2-yl)-3-methyloxan-4-ol
SMILESCC1COCCC1(O)c1nc(Br)cs1
InChIInChI=1S/C9H12BrNO2S/c1-6-4-13-3-2-9(6,12)8-11-7(10)5-14-8/h5-6,12H,2-4H2,1H3
InChIKeyFTZRWUDFPPUPKF-UHFFFAOYSA-N
XLogP2.15
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.17
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-1,3-thiazol-2-yl)-3-methyloxan-4-ol?
The IUPAC name of 4-(4-bromo-1,3-thiazol-2-yl)-3-methyloxan-4-ol (CID 130491477) is 4-(4-bromo-1,3-thiazol-2-yl)-3-methyloxan-4-ol.
What is the SMILES notation for 4-(4-bromo-1,3-thiazol-2-yl)-3-methyloxan-4-ol?
The canonical SMILES for 4-(4-bromo-1,3-thiazol-2-yl)-3-methyloxan-4-ol is CC1COCCC1(O)c1nc(Br)cs1.
What is the InChIKey of 4-(4-bromo-1,3-thiazol-2-yl)-3-methyloxan-4-ol?
The InChIKey is FTZRWUDFPPUPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO2S/c1-6-4-13-3-2-9(6,12)8-11-7(10)5-14-8/h5-6,12H,2-4H2,1H3.
What are the key properties of 4-(4-bromo-1,3-thiazol-2-yl)-3-methyloxan-4-ol?
4-(4-bromo-1,3-thiazol-2-yl)-3-methyloxan-4-ol has a molecular weight of 278.17 g/mol, XLogP of 2.15, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-1,3-thiazol-2-yl)-3-methyloxan-4-ol is sourced from PubChem (CID 130491477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).