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

C10H14BrNOS — CID 114535901

IUPAC5-[[3-(bromomethyl)-2-methyloxolan-3-yl]methyl]-1,3-thiazole
SMILESCC1OCCC1(CBr)Cc1cncs1
InChIInChI=1S/C10H14BrNOS/c1-8-10(6-11,2-3-13-8)4-9-5-12-7-14-9/h5,7-8H,2-4,6H2,1H3
InChIKeyKFBBMOBVWOTOBN-UHFFFAOYSA-N
MW276.20 g/mol
LogP2.88
Rot. Bonds3

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

5-[[3-(bromomethyl)-2-methyloxolan-3-yl]methyl]-1,3-thiazole (PubChem CID 114535901) has the molecular formula C10H14BrNOS and a molecular weight of 276.20 g/mol. Its IUPAC name is 5-[[3-(bromomethyl)-2-methyloxolan-3-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name5-[[3-(bromomethyl)-2-methyloxolan-3-yl]methyl]-1,3-thiazole
PubChem CID114535901
Molecular FormulaC10H14BrNOS
Molecular Weight276.20 g/mol
Exact Mass275.00
IUPAC Name5-[[3-(bromomethyl)-2-methyloxolan-3-yl]methyl]-1,3-thiazole
SMILESCC1OCCC1(CBr)Cc1cncs1
InChIInChI=1S/C10H14BrNOS/c1-8-10(6-11,2-3-13-8)4-9-5-12-7-14-9/h5,7-8H,2-4,6H2,1H3
InChIKeyKFBBMOBVWOTOBN-UHFFFAOYSA-N
XLogP2.88
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.20
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(bromomethyl)-2-methyloxolan-3-yl]methyl]-1,3-thiazole?
The IUPAC name of 5-[[3-(bromomethyl)-2-methyloxolan-3-yl]methyl]-1,3-thiazole (CID 114535901) is 5-[[3-(bromomethyl)-2-methyloxolan-3-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 5-[[3-(bromomethyl)-2-methyloxolan-3-yl]methyl]-1,3-thiazole?
The canonical SMILES for 5-[[3-(bromomethyl)-2-methyloxolan-3-yl]methyl]-1,3-thiazole is CC1OCCC1(CBr)Cc1cncs1.
What is the InChIKey of 5-[[3-(bromomethyl)-2-methyloxolan-3-yl]methyl]-1,3-thiazole?
The InChIKey is KFBBMOBVWOTOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrNOS/c1-8-10(6-11,2-3-13-8)4-9-5-12-7-14-9/h5,7-8H,2-4,6H2,1H3.
What are the key properties of 5-[[3-(bromomethyl)-2-methyloxolan-3-yl]methyl]-1,3-thiazole?
5-[[3-(bromomethyl)-2-methyloxolan-3-yl]methyl]-1,3-thiazole has a molecular weight of 276.20 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(bromomethyl)-2-methyloxolan-3-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 114535901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).