4-(2-bromo-3,3,3-trifluoropropyl)-3-methyl-1,4-thiazinane 1,1-dioxide

C8H13BrF3NO2S — CID 102885919

IUPAC4-(2-bromo-3,3,3-trifluoropropyl)-3-methyl-1,4-thiazinane 1,1-dioxide
SMILESCC1CS(=O)(=O)CCN1CC(Br)C(F)(F)F
InChIInChI=1S/C8H13BrF3NO2S/c1-6-5-16(14,15)3-2-13(6)4-7(9)8(10,11)12/h6-7H,2-5H2,1H3
InChIKeyUZPYNIRFFYBLQX-UHFFFAOYSA-N
MW324.16 g/mol
LogP1.43
Rot. Bonds2

About 4-(2-bromo-3,3,3-trifluoropropyl)-3-methyl-1,4-thiazinane 1,1-dioxide

4-(2-bromo-3,3,3-trifluoropropyl)-3-methyl-1,4-thiazinane 1,1-dioxide (PubChem CID 102885919) has the molecular formula C8H13BrF3NO2S and a molecular weight of 324.16 g/mol. Its IUPAC name is 4-(2-bromo-3,3,3-trifluoropropyl)-3-methyl-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-(2-bromo-3,3,3-trifluoropropyl)-3-methyl-1,4-thiazinane 1,1-dioxide
PubChem CID102885919
Molecular FormulaC8H13BrF3NO2S
Molecular Weight324.16 g/mol
Exact Mass322.98
IUPAC Name4-(2-bromo-3,3,3-trifluoropropyl)-3-methyl-1,4-thiazinane 1,1-dioxide
SMILESCC1CS(=O)(=O)CCN1CC(Br)C(F)(F)F
InChIInChI=1S/C8H13BrF3NO2S/c1-6-5-16(14,15)3-2-13(6)4-7(9)8(10,11)12/h6-7H,2-5H2,1H3
InChIKeyUZPYNIRFFYBLQX-UHFFFAOYSA-N
XLogP1.43
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.16
LogP ≤ 51.43
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 4-(2-bromo-3,3,3-trifluoropropyl)-3-methyl-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-(2-bromo-3,3,3-trifluoropropyl)-3-methyl-1,4-thiazinane 1,1-dioxide (CID 102885919) is 4-(2-bromo-3,3,3-trifluoropropyl)-3-methyl-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-(2-bromo-3,3,3-trifluoropropyl)-3-methyl-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-(2-bromo-3,3,3-trifluoropropyl)-3-methyl-1,4-thiazinane 1,1-dioxide is CC1CS(=O)(=O)CCN1CC(Br)C(F)(F)F.
What is the InChIKey of 4-(2-bromo-3,3,3-trifluoropropyl)-3-methyl-1,4-thiazinane 1,1-dioxide?
The InChIKey is UZPYNIRFFYBLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrF3NO2S/c1-6-5-16(14,15)3-2-13(6)4-7(9)8(10,11)12/h6-7H,2-5H2,1H3.
What are the key properties of 4-(2-bromo-3,3,3-trifluoropropyl)-3-methyl-1,4-thiazinane 1,1-dioxide?
4-(2-bromo-3,3,3-trifluoropropyl)-3-methyl-1,4-thiazinane 1,1-dioxide has a molecular weight of 324.16 g/mol, XLogP of 1.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-3,3,3-trifluoropropyl)-3-methyl-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 102885919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).