3-[1-bromo-4-(2,2,2-trifluoroethoxy)butan-2-yl]thiolane 1,1-dioxide

C10H16BrF3O3S — CID 66048204

IUPAC3-[1-bromo-4-(2,2,2-trifluoroethoxy)butan-2-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C(CBr)CCOCC(F)(F)F)C1
InChIInChI=1S/C10H16BrF3O3S/c11-5-8(1-3-17-7-10(12,13)14)9-2-4-18(15,16)6-9/h8-9H,1-7H2
InChIKeyVJJCCXPTDSZCFA-UHFFFAOYSA-N
MW353.20 g/mol
LogP2.40
Rot. Bonds6

About 3-[1-bromo-4-(2,2,2-trifluoroethoxy)butan-2-yl]thiolane 1,1-dioxide

3-[1-bromo-4-(2,2,2-trifluoroethoxy)butan-2-yl]thiolane 1,1-dioxide (PubChem CID 66048204) has the molecular formula C10H16BrF3O3S and a molecular weight of 353.20 g/mol. Its IUPAC name is 3-[1-bromo-4-(2,2,2-trifluoroethoxy)butan-2-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[1-bromo-4-(2,2,2-trifluoroethoxy)butan-2-yl]thiolane 1,1-dioxide
PubChem CID66048204
Molecular FormulaC10H16BrF3O3S
Molecular Weight353.20 g/mol
Exact Mass352.00
IUPAC Name3-[1-bromo-4-(2,2,2-trifluoroethoxy)butan-2-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C(CBr)CCOCC(F)(F)F)C1
InChIInChI=1S/C10H16BrF3O3S/c11-5-8(1-3-17-7-10(12,13)14)9-2-4-18(15,16)6-9/h8-9H,1-7H2
InChIKeyVJJCCXPTDSZCFA-UHFFFAOYSA-N
XLogP2.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.20
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-bromo-4-(2,2,2-trifluoroethoxy)butan-2-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[1-bromo-4-(2,2,2-trifluoroethoxy)butan-2-yl]thiolane 1,1-dioxide (CID 66048204) is 3-[1-bromo-4-(2,2,2-trifluoroethoxy)butan-2-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[1-bromo-4-(2,2,2-trifluoroethoxy)butan-2-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[1-bromo-4-(2,2,2-trifluoroethoxy)butan-2-yl]thiolane 1,1-dioxide is O=S1(=O)CCC(C(CBr)CCOCC(F)(F)F)C1.
What is the InChIKey of 3-[1-bromo-4-(2,2,2-trifluoroethoxy)butan-2-yl]thiolane 1,1-dioxide?
The InChIKey is VJJCCXPTDSZCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrF3O3S/c11-5-8(1-3-17-7-10(12,13)14)9-2-4-18(15,16)6-9/h8-9H,1-7H2.
What are the key properties of 3-[1-bromo-4-(2,2,2-trifluoroethoxy)butan-2-yl]thiolane 1,1-dioxide?
3-[1-bromo-4-(2,2,2-trifluoroethoxy)butan-2-yl]thiolane 1,1-dioxide has a molecular weight of 353.20 g/mol, XLogP of 2.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-bromo-4-(2,2,2-trifluoroethoxy)butan-2-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 66048204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).