2-methylpropyl 2-(3,3-difluoropropylsulfinyl)acetate

C9H16F2O3S — CID 123383552

IUPAC2-methylpropyl 2-(3,3-difluoropropylsulfinyl)acetate
SMILESCC(C)COC(=O)CS(=O)CCC(F)F
InChIInChI=1S/C9H16F2O3S/c1-7(2)5-14-9(12)6-15(13)4-3-8(10)11/h7-8H,3-6H2,1-2H3
InChIKeyWWGVXCYMGPVATP-UHFFFAOYSA-N
MW242.29 g/mol
LogP1.59
Rot. Bonds7

About 2-methylpropyl 2-(3,3-difluoropropylsulfinyl)acetate

2-methylpropyl 2-(3,3-difluoropropylsulfinyl)acetate (PubChem CID 123383552) has the molecular formula C9H16F2O3S and a molecular weight of 242.29 g/mol. Its IUPAC name is 2-methylpropyl 2-(3,3-difluoropropylsulfinyl)acetate.

Molecular Properties

Compound Name2-methylpropyl 2-(3,3-difluoropropylsulfinyl)acetate
PubChem CID123383552
Molecular FormulaC9H16F2O3S
Molecular Weight242.29 g/mol
Exact Mass242.08
IUPAC Name2-methylpropyl 2-(3,3-difluoropropylsulfinyl)acetate
SMILESCC(C)COC(=O)CS(=O)CCC(F)F
InChIInChI=1S/C9H16F2O3S/c1-7(2)5-14-9(12)6-15(13)4-3-8(10)11/h7-8H,3-6H2,1-2H3
InChIKeyWWGVXCYMGPVATP-UHFFFAOYSA-N
XLogP1.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.29
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-(3,3-difluoropropylsulfinyl)acetate?
The IUPAC name of 2-methylpropyl 2-(3,3-difluoropropylsulfinyl)acetate (CID 123383552) is 2-methylpropyl 2-(3,3-difluoropropylsulfinyl)acetate.
What is the SMILES notation for 2-methylpropyl 2-(3,3-difluoropropylsulfinyl)acetate?
The canonical SMILES for 2-methylpropyl 2-(3,3-difluoropropylsulfinyl)acetate is CC(C)COC(=O)CS(=O)CCC(F)F.
What is the InChIKey of 2-methylpropyl 2-(3,3-difluoropropylsulfinyl)acetate?
The InChIKey is WWGVXCYMGPVATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2O3S/c1-7(2)5-14-9(12)6-15(13)4-3-8(10)11/h7-8H,3-6H2,1-2H3.
What are the key properties of 2-methylpropyl 2-(3,3-difluoropropylsulfinyl)acetate?
2-methylpropyl 2-(3,3-difluoropropylsulfinyl)acetate has a molecular weight of 242.29 g/mol, XLogP of 1.59, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-(3,3-difluoropropylsulfinyl)acetate is sourced from PubChem (CID 123383552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).