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

C7H11BrF3NOS — CID 64758744

IUPAC4-(2-bromo-3,3,3-trifluoropropyl)-1,4-thiazinane 1-oxide
SMILESO=S1CCN(CC(Br)C(F)(F)F)CC1
InChIInChI=1S/C7H11BrF3NOS/c8-6(7(9,10)11)5-12-1-3-14(13)4-2-12/h6H,1-5H2
InChIKeyKDCGYCPYOATQGC-UHFFFAOYSA-N
MW294.14 g/mol
LogP1.38
Rot. Bonds2

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

4-(2-bromo-3,3,3-trifluoropropyl)-1,4-thiazinane 1-oxide (PubChem CID 64758744) has the molecular formula C7H11BrF3NOS and a molecular weight of 294.14 g/mol. Its IUPAC name is 4-(2-bromo-3,3,3-trifluoropropyl)-1,4-thiazinane 1-oxide.

Molecular Properties

Compound Name4-(2-bromo-3,3,3-trifluoropropyl)-1,4-thiazinane 1-oxide
PubChem CID64758744
Molecular FormulaC7H11BrF3NOS
Molecular Weight294.14 g/mol
Exact Mass292.97
IUPAC Name4-(2-bromo-3,3,3-trifluoropropyl)-1,4-thiazinane 1-oxide
SMILESO=S1CCN(CC(Br)C(F)(F)F)CC1
InChIInChI=1S/C7H11BrF3NOS/c8-6(7(9,10)11)5-12-1-3-14(13)4-2-12/h6H,1-5H2
InChIKeyKDCGYCPYOATQGC-UHFFFAOYSA-N
XLogP1.38
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.14
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R)-2-bromo-3,3,3-trifluoropropyl]piperidine
CID 124508985
4-(3-bromo-2-methylpropyl)-1,4-thiazinane 1-oxide
CID 64996346
4-[2-(bromomethyl)butyl]-1,4-thiazinane 1-oxide
CID 65000575
1-(2-bromo-3,3,3-trifluoropropyl)-4-propan-2-ylazepane
CID 64759361
1-(2-bromo-3,3,3-trifluoropropyl)-4-(4-fluorophenyl)piperazine
CID 64758736
[1-(2-bromo-3,3,3-trifluoropropyl)pyrrolidin-3-yl]methanol
CID 112628033
1-(2-bromo-3,3,3-trifluoropropyl)piperidin-3-ol
CID 64756949
4-(2-bromo-3,3,3-trifluoropropyl)-2,2,6,6-tetramethylmorpholine
CID 102745273
3-methyl-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]butan-1-amine
CID 65233064
trifluoro-[(1-oxo-1,4-thiazinan-4-yl)methyl]boranuide
CID 63702033
1-[1-(2-bromo-3,3,3-trifluoropropyl)pyrrolidin-3-yl]ethanol
CID 112628065
1-(2-bromo-3,3,3-trifluoropropyl)piperidine-3-carbonitrile
CID 164658014

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-3,3,3-trifluoropropyl)-1,4-thiazinane 1-oxide?
The IUPAC name of 4-(2-bromo-3,3,3-trifluoropropyl)-1,4-thiazinane 1-oxide (CID 64758744) is 4-(2-bromo-3,3,3-trifluoropropyl)-1,4-thiazinane 1-oxide.
What is the SMILES notation for 4-(2-bromo-3,3,3-trifluoropropyl)-1,4-thiazinane 1-oxide?
The canonical SMILES for 4-(2-bromo-3,3,3-trifluoropropyl)-1,4-thiazinane 1-oxide is O=S1CCN(CC(Br)C(F)(F)F)CC1.
What is the InChIKey of 4-(2-bromo-3,3,3-trifluoropropyl)-1,4-thiazinane 1-oxide?
The InChIKey is KDCGYCPYOATQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BrF3NOS/c8-6(7(9,10)11)5-12-1-3-14(13)4-2-12/h6H,1-5H2.
What are the key properties of 4-(2-bromo-3,3,3-trifluoropropyl)-1,4-thiazinane 1-oxide?
4-(2-bromo-3,3,3-trifluoropropyl)-1,4-thiazinane 1-oxide has a molecular weight of 294.14 g/mol, XLogP of 1.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-3,3,3-trifluoropropyl)-1,4-thiazinane 1-oxide is sourced from PubChem (CID 64758744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).