2-(5,5-difluoropentylsulfanyl)-4-methylpentanoic acid

C11H20F2O2S — CID 87341937

IUPAC2-(5,5-difluoropentylsulfanyl)-4-methylpentanoic acid
SMILESCC(C)CC(SCCCCC(F)F)C(=O)O
InChIInChI=1S/C11H20F2O2S/c1-8(2)7-9(11(14)15)16-6-4-3-5-10(12)13/h8-10H,3-7H2,1-2H3,(H,14,15)
InChIKeyCCUFHVMUPBQSAQ-UHFFFAOYSA-N
MW254.34 g/mol
LogP3.65
Rot. Bonds9

About 2-(5,5-difluoropentylsulfanyl)-4-methylpentanoic acid

2-(5,5-difluoropentylsulfanyl)-4-methylpentanoic acid (PubChem CID 87341937) has the molecular formula C11H20F2O2S and a molecular weight of 254.34 g/mol. Its IUPAC name is 2-(5,5-difluoropentylsulfanyl)-4-methylpentanoic acid.

Molecular Properties

Compound Name2-(5,5-difluoropentylsulfanyl)-4-methylpentanoic acid
PubChem CID87341937
Molecular FormulaC11H20F2O2S
Molecular Weight254.34 g/mol
Exact Mass254.12
IUPAC Name2-(5,5-difluoropentylsulfanyl)-4-methylpentanoic acid
SMILESCC(C)CC(SCCCCC(F)F)C(=O)O
InChIInChI=1S/C11H20F2O2S/c1-8(2)7-9(11(14)15)16-6-4-3-5-10(12)13/h8-10H,3-7H2,1-2H3,(H,14,15)
InChIKeyCCUFHVMUPBQSAQ-UHFFFAOYSA-N
XLogP3.65
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.34
LogP ≤ 53.65
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-(5,5-difluoropentylsulfanyl)-4-methylpentanoic acid?
The IUPAC name of 2-(5,5-difluoropentylsulfanyl)-4-methylpentanoic acid (CID 87341937) is 2-(5,5-difluoropentylsulfanyl)-4-methylpentanoic acid.
What is the SMILES notation for 2-(5,5-difluoropentylsulfanyl)-4-methylpentanoic acid?
The canonical SMILES for 2-(5,5-difluoropentylsulfanyl)-4-methylpentanoic acid is CC(C)CC(SCCCCC(F)F)C(=O)O.
What is the InChIKey of 2-(5,5-difluoropentylsulfanyl)-4-methylpentanoic acid?
The InChIKey is CCUFHVMUPBQSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F2O2S/c1-8(2)7-9(11(14)15)16-6-4-3-5-10(12)13/h8-10H,3-7H2,1-2H3,(H,14,15).
What are the key properties of 2-(5,5-difluoropentylsulfanyl)-4-methylpentanoic acid?
2-(5,5-difluoropentylsulfanyl)-4-methylpentanoic acid has a molecular weight of 254.34 g/mol, XLogP of 3.65, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,5-difluoropentylsulfanyl)-4-methylpentanoic acid is sourced from PubChem (CID 87341937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).