3-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3-thiazol-2-one

C10H14BrNO2S — CID 65006733

IUPAC3-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3-thiazol-2-one
SMILESO=c1sccn1CC1(CBr)CCOCC1
InChIInChI=1S/C10H14BrNO2S/c11-7-10(1-4-14-5-2-10)8-12-3-6-15-9(12)13/h3,6H,1-2,4-5,7-8H2
InChIKeyMOCVQWUWMLEYIS-UHFFFAOYSA-N
MW292.20 g/mol
LogP2.10
Rot. Bonds3

About 3-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3-thiazol-2-one

3-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3-thiazol-2-one (PubChem CID 65006733) has the molecular formula C10H14BrNO2S and a molecular weight of 292.20 g/mol. Its IUPAC name is 3-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3-thiazol-2-one.

Molecular Properties

Compound Name3-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3-thiazol-2-one
PubChem CID65006733
Molecular FormulaC10H14BrNO2S
Molecular Weight292.20 g/mol
Exact Mass290.99
IUPAC Name3-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3-thiazol-2-one
SMILESO=c1sccn1CC1(CBr)CCOCC1
InChIInChI=1S/C10H14BrNO2S/c11-7-10(1-4-14-5-2-10)8-12-3-6-15-9(12)13/h3,6H,1-2,4-5,7-8H2
InChIKeyMOCVQWUWMLEYIS-UHFFFAOYSA-N
XLogP2.10
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.20
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3-thiazol-2-one?
The IUPAC name of 3-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3-thiazol-2-one (CID 65006733) is 3-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3-thiazol-2-one.
What is the SMILES notation for 3-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3-thiazol-2-one?
The canonical SMILES for 3-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3-thiazol-2-one is O=c1sccn1CC1(CBr)CCOCC1.
What is the InChIKey of 3-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3-thiazol-2-one?
The InChIKey is MOCVQWUWMLEYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrNO2S/c11-7-10(1-4-14-5-2-10)8-12-3-6-15-9(12)13/h3,6H,1-2,4-5,7-8H2.
What are the key properties of 3-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3-thiazol-2-one?
3-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3-thiazol-2-one has a molecular weight of 292.20 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3-thiazol-2-one is sourced from PubChem (CID 65006733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).