4-(2-bromo-3,3,3-trifluoropropyl)-3-methylsulfonylthiomorpholine

C8H13BrF3NO2S2 — CID 66383008

IUPAC4-(2-bromo-3,3,3-trifluoropropyl)-3-methylsulfonylthiomorpholine
SMILESCS(=O)(=O)C1CSCCN1CC(Br)C(F)(F)F
InChIInChI=1S/C8H13BrF3NO2S2/c1-17(14,15)7-5-16-3-2-13(7)4-6(9)8(10,11)12/h6-7H,2-5H2,1H3
InChIKeyPPYCPKTXLXPPFE-UHFFFAOYSA-N
MW356.23 g/mol
LogP1.73
Rot. Bonds3

About 4-(2-bromo-3,3,3-trifluoropropyl)-3-methylsulfonylthiomorpholine

4-(2-bromo-3,3,3-trifluoropropyl)-3-methylsulfonylthiomorpholine (PubChem CID 66383008) has the molecular formula C8H13BrF3NO2S2 and a molecular weight of 356.23 g/mol. Its IUPAC name is 4-(2-bromo-3,3,3-trifluoropropyl)-3-methylsulfonylthiomorpholine.

Molecular Properties

Compound Name4-(2-bromo-3,3,3-trifluoropropyl)-3-methylsulfonylthiomorpholine
PubChem CID66383008
Molecular FormulaC8H13BrF3NO2S2
Molecular Weight356.23 g/mol
Exact Mass354.95
IUPAC Name4-(2-bromo-3,3,3-trifluoropropyl)-3-methylsulfonylthiomorpholine
SMILESCS(=O)(=O)C1CSCCN1CC(Br)C(F)(F)F
InChIInChI=1S/C8H13BrF3NO2S2/c1-17(14,15)7-5-16-3-2-13(7)4-6(9)8(10,11)12/h6-7H,2-5H2,1H3
InChIKeyPPYCPKTXLXPPFE-UHFFFAOYSA-N
XLogP1.73
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.23
LogP ≤ 51.73
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 4-(2-bromo-3,3,3-trifluoropropyl)-3-methylsulfonylthiomorpholine?
The IUPAC name of 4-(2-bromo-3,3,3-trifluoropropyl)-3-methylsulfonylthiomorpholine (CID 66383008) is 4-(2-bromo-3,3,3-trifluoropropyl)-3-methylsulfonylthiomorpholine.
What is the SMILES notation for 4-(2-bromo-3,3,3-trifluoropropyl)-3-methylsulfonylthiomorpholine?
The canonical SMILES for 4-(2-bromo-3,3,3-trifluoropropyl)-3-methylsulfonylthiomorpholine is CS(=O)(=O)C1CSCCN1CC(Br)C(F)(F)F.
What is the InChIKey of 4-(2-bromo-3,3,3-trifluoropropyl)-3-methylsulfonylthiomorpholine?
The InChIKey is PPYCPKTXLXPPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrF3NO2S2/c1-17(14,15)7-5-16-3-2-13(7)4-6(9)8(10,11)12/h6-7H,2-5H2,1H3.
What are the key properties of 4-(2-bromo-3,3,3-trifluoropropyl)-3-methylsulfonylthiomorpholine?
4-(2-bromo-3,3,3-trifluoropropyl)-3-methylsulfonylthiomorpholine has a molecular weight of 356.23 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-3,3,3-trifluoropropyl)-3-methylsulfonylthiomorpholine is sourced from PubChem (CID 66383008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).