3-[(2,2-difluoro-3-methylbutoxy)methyl]-3,4,4-trimethylthiolane 1,1-dioxide

C13H24F2O3S — CID 122450421

IUPAC3-[(2,2-difluoro-3-methylbutoxy)methyl]-3,4,4-trimethylthiolane 1,1-dioxide
SMILESCC(C)C(F)(F)COCC1(C)CS(=O)(=O)CC1(C)C
InChIInChI=1S/C13H24F2O3S/c1-10(2)13(14,15)7-18-6-12(5)9-19(16,17)8-11(12,3)4/h10H,6-9H2,1-5H3
InChIKeyFZOZIESZZYWHNZ-UHFFFAOYSA-N
MW298.39 g/mol
LogP2.76
Rot. Bonds5

About 3-[(2,2-difluoro-3-methylbutoxy)methyl]-3,4,4-trimethylthiolane 1,1-dioxide

3-[(2,2-difluoro-3-methylbutoxy)methyl]-3,4,4-trimethylthiolane 1,1-dioxide (PubChem CID 122450421) has the molecular formula C13H24F2O3S and a molecular weight of 298.39 g/mol. Its IUPAC name is 3-[(2,2-difluoro-3-methylbutoxy)methyl]-3,4,4-trimethylthiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[(2,2-difluoro-3-methylbutoxy)methyl]-3,4,4-trimethylthiolane 1,1-dioxide
PubChem CID122450421
Molecular FormulaC13H24F2O3S
Molecular Weight298.39 g/mol
Exact Mass298.14
IUPAC Name3-[(2,2-difluoro-3-methylbutoxy)methyl]-3,4,4-trimethylthiolane 1,1-dioxide
SMILESCC(C)C(F)(F)COCC1(C)CS(=O)(=O)CC1(C)C
InChIInChI=1S/C13H24F2O3S/c1-10(2)13(14,15)7-18-6-12(5)9-19(16,17)8-11(12,3)4/h10H,6-9H2,1-5H3
InChIKeyFZOZIESZZYWHNZ-UHFFFAOYSA-N
XLogP2.76
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-difluoro-3-methylbutoxy)methyl]-3,4,4-trimethylthiolane 1,1-dioxide?
The IUPAC name of 3-[(2,2-difluoro-3-methylbutoxy)methyl]-3,4,4-trimethylthiolane 1,1-dioxide (CID 122450421) is 3-[(2,2-difluoro-3-methylbutoxy)methyl]-3,4,4-trimethylthiolane 1,1-dioxide.
What is the SMILES notation for 3-[(2,2-difluoro-3-methylbutoxy)methyl]-3,4,4-trimethylthiolane 1,1-dioxide?
The canonical SMILES for 3-[(2,2-difluoro-3-methylbutoxy)methyl]-3,4,4-trimethylthiolane 1,1-dioxide is CC(C)C(F)(F)COCC1(C)CS(=O)(=O)CC1(C)C.
What is the InChIKey of 3-[(2,2-difluoro-3-methylbutoxy)methyl]-3,4,4-trimethylthiolane 1,1-dioxide?
The InChIKey is FZOZIESZZYWHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F2O3S/c1-10(2)13(14,15)7-18-6-12(5)9-19(16,17)8-11(12,3)4/h10H,6-9H2,1-5H3.
What are the key properties of 3-[(2,2-difluoro-3-methylbutoxy)methyl]-3,4,4-trimethylthiolane 1,1-dioxide?
3-[(2,2-difluoro-3-methylbutoxy)methyl]-3,4,4-trimethylthiolane 1,1-dioxide has a molecular weight of 298.39 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-difluoro-3-methylbutoxy)methyl]-3,4,4-trimethylthiolane 1,1-dioxide is sourced from PubChem (CID 122450421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).