2-(3-fluoropropylsulfanyl)-4-methylpentanoic acid

C9H17FO2S — CID 87342297

IUPAC2-(3-fluoropropylsulfanyl)-4-methylpentanoic acid
SMILESCC(C)CC(SCCCF)C(=O)O
InChIInChI=1S/C9H17FO2S/c1-7(2)6-8(9(11)12)13-5-3-4-10/h7-8H,3-6H2,1-2H3,(H,11,12)
InChIKeyOQNCITUCXAOZME-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.58
Rot. Bonds7

About 2-(3-fluoropropylsulfanyl)-4-methylpentanoic acid

2-(3-fluoropropylsulfanyl)-4-methylpentanoic acid (PubChem CID 87342297) has the molecular formula C9H17FO2S and a molecular weight of 208.30 g/mol. Its IUPAC name is 2-(3-fluoropropylsulfanyl)-4-methylpentanoic acid.

Molecular Properties

Compound Name2-(3-fluoropropylsulfanyl)-4-methylpentanoic acid
PubChem CID87342297
Molecular FormulaC9H17FO2S
Molecular Weight208.30 g/mol
Exact Mass208.09
IUPAC Name2-(3-fluoropropylsulfanyl)-4-methylpentanoic acid
SMILESCC(C)CC(SCCCF)C(=O)O
InChIInChI=1S/C9H17FO2S/c1-7(2)6-8(9(11)12)13-5-3-4-10/h7-8H,3-6H2,1-2H3,(H,11,12)
InChIKeyOQNCITUCXAOZME-UHFFFAOYSA-N
XLogP2.58
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-(3-fluoropropylsulfanyl)-4-methylpentanoic acid?
The IUPAC name of 2-(3-fluoropropylsulfanyl)-4-methylpentanoic acid (CID 87342297) is 2-(3-fluoropropylsulfanyl)-4-methylpentanoic acid.
What is the SMILES notation for 2-(3-fluoropropylsulfanyl)-4-methylpentanoic acid?
The canonical SMILES for 2-(3-fluoropropylsulfanyl)-4-methylpentanoic acid is CC(C)CC(SCCCF)C(=O)O.
What is the InChIKey of 2-(3-fluoropropylsulfanyl)-4-methylpentanoic acid?
The InChIKey is OQNCITUCXAOZME-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17FO2S/c1-7(2)6-8(9(11)12)13-5-3-4-10/h7-8H,3-6H2,1-2H3,(H,11,12).
What are the key properties of 2-(3-fluoropropylsulfanyl)-4-methylpentanoic acid?
2-(3-fluoropropylsulfanyl)-4-methylpentanoic acid has a molecular weight of 208.30 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoropropylsulfanyl)-4-methylpentanoic acid is sourced from PubChem (CID 87342297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).