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

C7H11BrF3NO2S — CID 64756944

IUPAC4-(2-bromo-3,3,3-trifluoropropyl)-1,4-thiazinane 1,1-dioxide
SMILESO=S1(=O)CCN(CC(Br)C(F)(F)F)CC1
InChIInChI=1S/C7H11BrF3NO2S/c8-6(7(9,10)11)5-12-1-3-15(13,14)4-2-12/h6H,1-5H2
InChIKeyCNVSSBWMKPPKLV-UHFFFAOYSA-N
MW310.14 g/mol
LogP1.04
Rot. Bonds2

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

4-(2-bromo-3,3,3-trifluoropropyl)-1,4-thiazinane 1,1-dioxide (PubChem CID 64756944) has the molecular formula C7H11BrF3NO2S and a molecular weight of 310.14 g/mol. Its IUPAC name is 4-(2-bromo-3,3,3-trifluoropropyl)-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-(2-bromo-3,3,3-trifluoropropyl)-1,4-thiazinane 1,1-dioxide
PubChem CID64756944
Molecular FormulaC7H11BrF3NO2S
Molecular Weight310.14 g/mol
Exact Mass308.96
IUPAC Name4-(2-bromo-3,3,3-trifluoropropyl)-1,4-thiazinane 1,1-dioxide
SMILESO=S1(=O)CCN(CC(Br)C(F)(F)F)CC1
InChIInChI=1S/C7H11BrF3NO2S/c8-6(7(9,10)11)5-12-1-3-15(13,14)4-2-12/h6H,1-5H2
InChIKeyCNVSSBWMKPPKLV-UHFFFAOYSA-N
XLogP1.04
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.14
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Methyl-2-(trifluoromethyl)-1,4-thiazinane 1,1-dioxide
CID 146666999
4-(2-Bromo-3,3,3-trifluoropropyl)-1,4-thiazinane 1-oxide
CID 64758744
4-(2-Bromo-3,3,3-trifluoropropyl)-3-ethylsulfonylthiomorpholine
CID 66375971
4-(2-Bromo-3,3,3-trifluoropropyl)-3-methylsulfonylthiomorpholine
CID 66383008
2-bromo-3,3,3-trifluoro-N-methyl-N-(2-methylsulfonylethyl)propan-1-amine
CID 79849483
4-(2-Bromo-3,3,3-trifluoropropyl)-3-methyl-1,4-thiazinane 1,1-dioxide
CID 102885919
4-(3-Bromopropyl)-1,4-thiazinane 1,1-dioxide
CID 61286722

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-3,3,3-trifluoropropyl)-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-(2-bromo-3,3,3-trifluoropropyl)-1,4-thiazinane 1,1-dioxide (CID 64756944) is 4-(2-bromo-3,3,3-trifluoropropyl)-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-(2-bromo-3,3,3-trifluoropropyl)-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-(2-bromo-3,3,3-trifluoropropyl)-1,4-thiazinane 1,1-dioxide is O=S1(=O)CCN(CC(Br)C(F)(F)F)CC1.
What is the InChIKey of 4-(2-bromo-3,3,3-trifluoropropyl)-1,4-thiazinane 1,1-dioxide?
The InChIKey is CNVSSBWMKPPKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BrF3NO2S/c8-6(7(9,10)11)5-12-1-3-15(13,14)4-2-12/h6H,1-5H2.
What are the key properties of 4-(2-bromo-3,3,3-trifluoropropyl)-1,4-thiazinane 1,1-dioxide?
4-(2-bromo-3,3,3-trifluoropropyl)-1,4-thiazinane 1,1-dioxide has a molecular weight of 310.14 g/mol, XLogP of 1.04, 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)-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 64756944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).