3-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3-thiazolidine-2,4-dione

C10H14BrNO3S — CID 65006530

IUPAC3-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1CSC(=O)N1CC1(CBr)CCOCC1
InChIInChI=1S/C10H14BrNO3S/c11-6-10(1-3-15-4-2-10)7-12-8(13)5-16-9(12)14/h1-7H2
InChIKeyLASRASVOIBTYKY-UHFFFAOYSA-N
MW308.20 g/mol
LogP1.87
Rot. Bonds3

About 3-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3-thiazolidine-2,4-dione

3-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 65006530) has the molecular formula C10H14BrNO3S and a molecular weight of 308.20 g/mol. Its IUPAC name is 3-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID65006530
Molecular FormulaC10H14BrNO3S
Molecular Weight308.20 g/mol
Exact Mass306.99
IUPAC Name3-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1CSC(=O)N1CC1(CBr)CCOCC1
InChIInChI=1S/C10H14BrNO3S/c11-6-10(1-3-15-4-2-10)7-12-8(13)5-16-9(12)14/h1-7H2
InChIKeyLASRASVOIBTYKY-UHFFFAOYSA-N
XLogP1.87
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.20
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thioester', '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-thiazolidine-2,4-dione?
The IUPAC name of 3-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3-thiazolidine-2,4-dione (CID 65006530) is 3-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3-thiazolidine-2,4-dione is O=C1CSC(=O)N1CC1(CBr)CCOCC1.
What is the InChIKey of 3-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is LASRASVOIBTYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrNO3S/c11-6-10(1-3-15-4-2-10)7-12-8(13)5-16-9(12)14/h1-7H2.
What are the key properties of 3-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3-thiazolidine-2,4-dione?
3-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 308.20 g/mol, XLogP of 1.87, 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-thiazolidine-2,4-dione is sourced from PubChem (CID 65006530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).