3,3-dimethyl-2-(3,3,3-trifluoropropylsulfinyl)butanoic acid

C9H15F3O3S — CID 87340596

IUPAC3,3-dimethyl-2-(3,3,3-trifluoropropylsulfinyl)butanoic acid
SMILESCC(C)(C)C(C(=O)O)S(=O)CCC(F)(F)F
InChIInChI=1S/C9H15F3O3S/c1-8(2,3)6(7(13)14)16(15)5-4-9(10,11)12/h6H,4-5H2,1-3H3,(H,13,14)
InChIKeyWNEOGXMLQGZSKB-UHFFFAOYSA-N
MW260.28 g/mol
LogP2.19
Rot. Bonds4

About 3,3-dimethyl-2-(3,3,3-trifluoropropylsulfinyl)butanoic acid

3,3-dimethyl-2-(3,3,3-trifluoropropylsulfinyl)butanoic acid (PubChem CID 87340596) has the molecular formula C9H15F3O3S and a molecular weight of 260.28 g/mol. Its IUPAC name is 3,3-dimethyl-2-(3,3,3-trifluoropropylsulfinyl)butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-(3,3,3-trifluoropropylsulfinyl)butanoic acid
PubChem CID87340596
Molecular FormulaC9H15F3O3S
Molecular Weight260.28 g/mol
Exact Mass260.07
IUPAC Name3,3-dimethyl-2-(3,3,3-trifluoropropylsulfinyl)butanoic acid
SMILESCC(C)(C)C(C(=O)O)S(=O)CCC(F)(F)F
InChIInChI=1S/C9H15F3O3S/c1-8(2,3)6(7(13)14)16(15)5-4-9(10,11)12/h6H,4-5H2,1-3H3,(H,13,14)
InChIKeyWNEOGXMLQGZSKB-UHFFFAOYSA-N
XLogP2.19
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.28
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-(3,3,3-trifluoropropylsulfinyl)butanoic acid?
The IUPAC name of 3,3-dimethyl-2-(3,3,3-trifluoropropylsulfinyl)butanoic acid (CID 87340596) is 3,3-dimethyl-2-(3,3,3-trifluoropropylsulfinyl)butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-(3,3,3-trifluoropropylsulfinyl)butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-(3,3,3-trifluoropropylsulfinyl)butanoic acid is CC(C)(C)C(C(=O)O)S(=O)CCC(F)(F)F.
What is the InChIKey of 3,3-dimethyl-2-(3,3,3-trifluoropropylsulfinyl)butanoic acid?
The InChIKey is WNEOGXMLQGZSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3O3S/c1-8(2,3)6(7(13)14)16(15)5-4-9(10,11)12/h6H,4-5H2,1-3H3,(H,13,14).
What are the key properties of 3,3-dimethyl-2-(3,3,3-trifluoropropylsulfinyl)butanoic acid?
3,3-dimethyl-2-(3,3,3-trifluoropropylsulfinyl)butanoic acid has a molecular weight of 260.28 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-(3,3,3-trifluoropropylsulfinyl)butanoic acid is sourced from PubChem (CID 87340596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).