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

C9H15BrF3NO2S2 — CID 66375971

IUPAC4-(2-bromo-3,3,3-trifluoropropyl)-3-ethylsulfonylthiomorpholine
SMILESCCS(=O)(=O)C1CSCCN1CC(Br)C(F)(F)F
InChIInChI=1S/C9H15BrF3NO2S2/c1-2-18(15,16)8-6-17-4-3-14(8)5-7(10)9(11,12)13/h7-8H,2-6H2,1H3
InChIKeyFCEBHCCXBAXXQB-UHFFFAOYSA-N
MW370.26 g/mol
LogP2.12
Rot. Bonds4

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

4-(2-bromo-3,3,3-trifluoropropyl)-3-ethylsulfonylthiomorpholine (PubChem CID 66375971) has the molecular formula C9H15BrF3NO2S2 and a molecular weight of 370.26 g/mol. Its IUPAC name is 4-(2-bromo-3,3,3-trifluoropropyl)-3-ethylsulfonylthiomorpholine.

Molecular Properties

Compound Name4-(2-bromo-3,3,3-trifluoropropyl)-3-ethylsulfonylthiomorpholine
PubChem CID66375971
Molecular FormulaC9H15BrF3NO2S2
Molecular Weight370.26 g/mol
Exact Mass368.97
IUPAC Name4-(2-bromo-3,3,3-trifluoropropyl)-3-ethylsulfonylthiomorpholine
SMILESCCS(=O)(=O)C1CSCCN1CC(Br)C(F)(F)F
InChIInChI=1S/C9H15BrF3NO2S2/c1-2-18(15,16)8-6-17-4-3-14(8)5-7(10)9(11,12)13/h7-8H,2-6H2,1H3
InChIKeyFCEBHCCXBAXXQB-UHFFFAOYSA-N
XLogP2.12
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.26
LogP ≤ 52.12
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-ethylsulfonylthiomorpholine?
The IUPAC name of 4-(2-bromo-3,3,3-trifluoropropyl)-3-ethylsulfonylthiomorpholine (CID 66375971) is 4-(2-bromo-3,3,3-trifluoropropyl)-3-ethylsulfonylthiomorpholine.
What is the SMILES notation for 4-(2-bromo-3,3,3-trifluoropropyl)-3-ethylsulfonylthiomorpholine?
The canonical SMILES for 4-(2-bromo-3,3,3-trifluoropropyl)-3-ethylsulfonylthiomorpholine is CCS(=O)(=O)C1CSCCN1CC(Br)C(F)(F)F.
What is the InChIKey of 4-(2-bromo-3,3,3-trifluoropropyl)-3-ethylsulfonylthiomorpholine?
The InChIKey is FCEBHCCXBAXXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrF3NO2S2/c1-2-18(15,16)8-6-17-4-3-14(8)5-7(10)9(11,12)13/h7-8H,2-6H2,1H3.
What are the key properties of 4-(2-bromo-3,3,3-trifluoropropyl)-3-ethylsulfonylthiomorpholine?
4-(2-bromo-3,3,3-trifluoropropyl)-3-ethylsulfonylthiomorpholine has a molecular weight of 370.26 g/mol, XLogP of 2.12, 4 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-ethylsulfonylthiomorpholine is sourced from PubChem (CID 66375971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).