butyl 2-(3,3-difluoropropylsulfinyl)acetate

C9H16F2O3S — CID 123154647

IUPACbutyl 2-(3,3-difluoropropylsulfinyl)acetate
SMILESCCCCOC(=O)CS(=O)CCC(F)F
InChIInChI=1S/C9H16F2O3S/c1-2-3-5-14-9(12)7-15(13)6-4-8(10)11/h8H,2-7H2,1H3
InChIKeyIQXOKVIKBABAGS-UHFFFAOYSA-N
MW242.29 g/mol
LogP1.73
Rot. Bonds8

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

butyl 2-(3,3-difluoropropylsulfinyl)acetate (PubChem CID 123154647) has the molecular formula C9H16F2O3S and a molecular weight of 242.29 g/mol. Its IUPAC name is butyl 2-(3,3-difluoropropylsulfinyl)acetate.

Molecular Properties

Compound Namebutyl 2-(3,3-difluoropropylsulfinyl)acetate
PubChem CID123154647
Molecular FormulaC9H16F2O3S
Molecular Weight242.29 g/mol
Exact Mass242.08
IUPAC Namebutyl 2-(3,3-difluoropropylsulfinyl)acetate
SMILESCCCCOC(=O)CS(=O)CCC(F)F
InChIInChI=1S/C9H16F2O3S/c1-2-3-5-14-9(12)7-15(13)6-4-8(10)11/h8H,2-7H2,1H3
InChIKeyIQXOKVIKBABAGS-UHFFFAOYSA-N
XLogP1.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.29
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2-(3,3-difluoropropylsulfinyl)acetate?
The IUPAC name of butyl 2-(3,3-difluoropropylsulfinyl)acetate (CID 123154647) is butyl 2-(3,3-difluoropropylsulfinyl)acetate.
What is the SMILES notation for butyl 2-(3,3-difluoropropylsulfinyl)acetate?
The canonical SMILES for butyl 2-(3,3-difluoropropylsulfinyl)acetate is CCCCOC(=O)CS(=O)CCC(F)F.
What is the InChIKey of butyl 2-(3,3-difluoropropylsulfinyl)acetate?
The InChIKey is IQXOKVIKBABAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2O3S/c1-2-3-5-14-9(12)7-15(13)6-4-8(10)11/h8H,2-7H2,1H3.
What are the key properties of butyl 2-(3,3-difluoropropylsulfinyl)acetate?
butyl 2-(3,3-difluoropropylsulfinyl)acetate has a molecular weight of 242.29 g/mol, XLogP of 1.73, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(3,3-difluoropropylsulfinyl)acetate is sourced from PubChem (CID 123154647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).