4-methyl-2-(3,3,3-trifluoropropylsulfanyl)pentanoic acid

C9H15F3O2S — CID 87340196

IUPAC4-methyl-2-(3,3,3-trifluoropropylsulfanyl)pentanoic acid
SMILESCC(C)CC(SCCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H15F3O2S/c1-6(2)5-7(8(13)14)15-4-3-9(10,11)12/h6-7H,3-5H2,1-2H3,(H,13,14)
InChIKeyRFXCTYLMGUVKEX-UHFFFAOYSA-N
MW244.28 g/mol
LogP3.17
Rot. Bonds6

About 4-methyl-2-(3,3,3-trifluoropropylsulfanyl)pentanoic acid

4-methyl-2-(3,3,3-trifluoropropylsulfanyl)pentanoic acid (PubChem CID 87340196) has the molecular formula C9H15F3O2S and a molecular weight of 244.28 g/mol. Its IUPAC name is 4-methyl-2-(3,3,3-trifluoropropylsulfanyl)pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-(3,3,3-trifluoropropylsulfanyl)pentanoic acid
PubChem CID87340196
Molecular FormulaC9H15F3O2S
Molecular Weight244.28 g/mol
Exact Mass244.07
IUPAC Name4-methyl-2-(3,3,3-trifluoropropylsulfanyl)pentanoic acid
SMILESCC(C)CC(SCCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H15F3O2S/c1-6(2)5-7(8(13)14)15-4-3-9(10,11)12/h6-7H,3-5H2,1-2H3,(H,13,14)
InChIKeyRFXCTYLMGUVKEX-UHFFFAOYSA-N
XLogP3.17
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.28
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(3,3,3-trifluoropropylsulfanyl)pentanoic acid?
The IUPAC name of 4-methyl-2-(3,3,3-trifluoropropylsulfanyl)pentanoic acid (CID 87340196) is 4-methyl-2-(3,3,3-trifluoropropylsulfanyl)pentanoic acid.
What is the SMILES notation for 4-methyl-2-(3,3,3-trifluoropropylsulfanyl)pentanoic acid?
The canonical SMILES for 4-methyl-2-(3,3,3-trifluoropropylsulfanyl)pentanoic acid is CC(C)CC(SCCC(F)(F)F)C(=O)O.
What is the InChIKey of 4-methyl-2-(3,3,3-trifluoropropylsulfanyl)pentanoic acid?
The InChIKey is RFXCTYLMGUVKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3O2S/c1-6(2)5-7(8(13)14)15-4-3-9(10,11)12/h6-7H,3-5H2,1-2H3,(H,13,14).
What are the key properties of 4-methyl-2-(3,3,3-trifluoropropylsulfanyl)pentanoic acid?
4-methyl-2-(3,3,3-trifluoropropylsulfanyl)pentanoic acid has a molecular weight of 244.28 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(3,3,3-trifluoropropylsulfanyl)pentanoic acid is sourced from PubChem (CID 87340196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).