3-[1-bromo-2-(bromomethyl)-3-(2-methyl-1,3-thiazol-5-yl)propan-2-yl]thiolane 1,1-dioxide

C12H17Br2NO2S2 — CID 79453275

IUPAC3-[1-bromo-2-(bromomethyl)-3-(2-methyl-1,3-thiazol-5-yl)propan-2-yl]thiolane 1,1-dioxide
SMILESCc1ncc(CC(CBr)(CBr)C2CCS(=O)(=O)C2)s1
InChIInChI=1S/C12H17Br2NO2S2/c1-9-15-5-11(18-9)4-12(7-13,8-14)10-2-3-19(16,17)6-10/h5,10H,2-4,6-8H2,1H3
InChIKeyBKPUYWGRNBMXRR-UHFFFAOYSA-N
MW431.22 g/mol
LogP3.20
Rot. Bonds5

About 3-[1-bromo-2-(bromomethyl)-3-(2-methyl-1,3-thiazol-5-yl)propan-2-yl]thiolane 1,1-dioxide

3-[1-bromo-2-(bromomethyl)-3-(2-methyl-1,3-thiazol-5-yl)propan-2-yl]thiolane 1,1-dioxide (PubChem CID 79453275) has the molecular formula C12H17Br2NO2S2 and a molecular weight of 431.22 g/mol. Its IUPAC name is 3-[1-bromo-2-(bromomethyl)-3-(2-methyl-1,3-thiazol-5-yl)propan-2-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[1-bromo-2-(bromomethyl)-3-(2-methyl-1,3-thiazol-5-yl)propan-2-yl]thiolane 1,1-dioxide
PubChem CID79453275
Molecular FormulaC12H17Br2NO2S2
Molecular Weight431.22 g/mol
Exact Mass428.91
IUPAC Name3-[1-bromo-2-(bromomethyl)-3-(2-methyl-1,3-thiazol-5-yl)propan-2-yl]thiolane 1,1-dioxide
SMILESCc1ncc(CC(CBr)(CBr)C2CCS(=O)(=O)C2)s1
InChIInChI=1S/C12H17Br2NO2S2/c1-9-15-5-11(18-9)4-12(7-13,8-14)10-2-3-19(16,17)6-10/h5,10H,2-4,6-8H2,1H3
InChIKeyBKPUYWGRNBMXRR-UHFFFAOYSA-N
XLogP3.20
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.22
LogP ≤ 53.20
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-[1-bromo-2-(bromomethyl)-3-(2-methyl-1,3-thiazol-5-yl)propan-2-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[1-bromo-2-(bromomethyl)-3-(2-methyl-1,3-thiazol-5-yl)propan-2-yl]thiolane 1,1-dioxide (CID 79453275) is 3-[1-bromo-2-(bromomethyl)-3-(2-methyl-1,3-thiazol-5-yl)propan-2-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[1-bromo-2-(bromomethyl)-3-(2-methyl-1,3-thiazol-5-yl)propan-2-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[1-bromo-2-(bromomethyl)-3-(2-methyl-1,3-thiazol-5-yl)propan-2-yl]thiolane 1,1-dioxide is Cc1ncc(CC(CBr)(CBr)C2CCS(=O)(=O)C2)s1.
What is the InChIKey of 3-[1-bromo-2-(bromomethyl)-3-(2-methyl-1,3-thiazol-5-yl)propan-2-yl]thiolane 1,1-dioxide?
The InChIKey is BKPUYWGRNBMXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Br2NO2S2/c1-9-15-5-11(18-9)4-12(7-13,8-14)10-2-3-19(16,17)6-10/h5,10H,2-4,6-8H2,1H3.
What are the key properties of 3-[1-bromo-2-(bromomethyl)-3-(2-methyl-1,3-thiazol-5-yl)propan-2-yl]thiolane 1,1-dioxide?
3-[1-bromo-2-(bromomethyl)-3-(2-methyl-1,3-thiazol-5-yl)propan-2-yl]thiolane 1,1-dioxide has a molecular weight of 431.22 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-bromo-2-(bromomethyl)-3-(2-methyl-1,3-thiazol-5-yl)propan-2-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 79453275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).