4-bromo-4,5,5-trichloro-1,2-thiazolidin-3-one

C3HBrCl3NOS — CID 23333642

IUPAC4-bromo-4,5,5-trichloro-1,2-thiazolidin-3-one
SMILESO=C1NSC(Cl)(Cl)C1(Cl)Br
InChIInChI=1S/C3HBrCl3NOS/c4-2(5)1(9)8-10-3(2,6)7/h(H,8,9)
InChIKeyPLOLCARBTULZER-UHFFFAOYSA-N
MW285.38 g/mol
LogP2.23
Rot. Bonds

About 4-bromo-4,5,5-trichloro-1,2-thiazolidin-3-one

4-bromo-4,5,5-trichloro-1,2-thiazolidin-3-one (PubChem CID 23333642) has the molecular formula C3HBrCl3NOS and a molecular weight of 285.38 g/mol. Its IUPAC name is 4-bromo-4,5,5-trichloro-1,2-thiazolidin-3-one.

Molecular Properties

Compound Name4-bromo-4,5,5-trichloro-1,2-thiazolidin-3-one
PubChem CID23333642
Molecular FormulaC3HBrCl3NOS
Molecular Weight285.38 g/mol
Exact Mass282.80
IUPAC Name4-bromo-4,5,5-trichloro-1,2-thiazolidin-3-one
SMILESO=C1NSC(Cl)(Cl)C1(Cl)Br
InChIInChI=1S/C3HBrCl3NOS/c4-2(5)1(9)8-10-3(2,6)7/h(H,8,9)
InChIKeyPLOLCARBTULZER-UHFFFAOYSA-N
XLogP2.23
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-4,5,5-trichloro-1,2-thiazolidin-3-one?
The IUPAC name of 4-bromo-4,5,5-trichloro-1,2-thiazolidin-3-one (CID 23333642) is 4-bromo-4,5,5-trichloro-1,2-thiazolidin-3-one.
What is the SMILES notation for 4-bromo-4,5,5-trichloro-1,2-thiazolidin-3-one?
The canonical SMILES for 4-bromo-4,5,5-trichloro-1,2-thiazolidin-3-one is O=C1NSC(Cl)(Cl)C1(Cl)Br.
What is the InChIKey of 4-bromo-4,5,5-trichloro-1,2-thiazolidin-3-one?
The InChIKey is PLOLCARBTULZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C3HBrCl3NOS/c4-2(5)1(9)8-10-3(2,6)7/h(H,8,9).
What are the key properties of 4-bromo-4,5,5-trichloro-1,2-thiazolidin-3-one?
4-bromo-4,5,5-trichloro-1,2-thiazolidin-3-one has a molecular weight of 285.38 g/mol, XLogP of 2.23, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-4,5,5-trichloro-1,2-thiazolidin-3-one is sourced from PubChem (CID 23333642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).