2-(3,3-difluoropropylsulfanyl)-4-methylpentanoic acid

C9H16F2O2S — CID 87339811

IUPAC2-(3,3-difluoropropylsulfanyl)-4-methylpentanoic acid
SMILESCC(C)CC(SCCC(F)F)C(=O)O
InChIInChI=1S/C9H16F2O2S/c1-6(2)5-7(9(12)13)14-4-3-8(10)11/h6-8H,3-5H2,1-2H3,(H,12,13)
InChIKeyRQDUHIQCIWGKNX-UHFFFAOYSA-N
MW226.29 g/mol
LogP2.87
Rot. Bonds7

About 2-(3,3-difluoropropylsulfanyl)-4-methylpentanoic acid

2-(3,3-difluoropropylsulfanyl)-4-methylpentanoic acid (PubChem CID 87339811) has the molecular formula C9H16F2O2S and a molecular weight of 226.29 g/mol. Its IUPAC name is 2-(3,3-difluoropropylsulfanyl)-4-methylpentanoic acid.

Molecular Properties

Compound Name2-(3,3-difluoropropylsulfanyl)-4-methylpentanoic acid
PubChem CID87339811
Molecular FormulaC9H16F2O2S
Molecular Weight226.29 g/mol
Exact Mass226.08
IUPAC Name2-(3,3-difluoropropylsulfanyl)-4-methylpentanoic acid
SMILESCC(C)CC(SCCC(F)F)C(=O)O
InChIInChI=1S/C9H16F2O2S/c1-6(2)5-7(9(12)13)14-4-3-8(10)11/h6-8H,3-5H2,1-2H3,(H,12,13)
InChIKeyRQDUHIQCIWGKNX-UHFFFAOYSA-N
XLogP2.87
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.29
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluoropropylsulfanyl)-4-methylpentanoic acid?
The IUPAC name of 2-(3,3-difluoropropylsulfanyl)-4-methylpentanoic acid (CID 87339811) is 2-(3,3-difluoropropylsulfanyl)-4-methylpentanoic acid.
What is the SMILES notation for 2-(3,3-difluoropropylsulfanyl)-4-methylpentanoic acid?
The canonical SMILES for 2-(3,3-difluoropropylsulfanyl)-4-methylpentanoic acid is CC(C)CC(SCCC(F)F)C(=O)O.
What is the InChIKey of 2-(3,3-difluoropropylsulfanyl)-4-methylpentanoic acid?
The InChIKey is RQDUHIQCIWGKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2O2S/c1-6(2)5-7(9(12)13)14-4-3-8(10)11/h6-8H,3-5H2,1-2H3,(H,12,13).
What are the key properties of 2-(3,3-difluoropropylsulfanyl)-4-methylpentanoic acid?
2-(3,3-difluoropropylsulfanyl)-4-methylpentanoic acid has a molecular weight of 226.29 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluoropropylsulfanyl)-4-methylpentanoic acid is sourced from PubChem (CID 87339811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).