2-(5,5-difluoropentylsulfanyl)-3-methylbutanoic acid

C10H18F2O2S — CID 87339908

IUPAC2-(5,5-difluoropentylsulfanyl)-3-methylbutanoic acid
SMILESCC(C)C(SCCCCC(F)F)C(=O)O
InChIInChI=1S/C10H18F2O2S/c1-7(2)9(10(13)14)15-6-4-3-5-8(11)12/h7-9H,3-6H2,1-2H3,(H,13,14)
InChIKeyIMXZSPACNQXSOO-UHFFFAOYSA-N
MW240.31 g/mol
LogP3.26
Rot. Bonds8

About 2-(5,5-difluoropentylsulfanyl)-3-methylbutanoic acid

2-(5,5-difluoropentylsulfanyl)-3-methylbutanoic acid (PubChem CID 87339908) has the molecular formula C10H18F2O2S and a molecular weight of 240.31 g/mol. Its IUPAC name is 2-(5,5-difluoropentylsulfanyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(5,5-difluoropentylsulfanyl)-3-methylbutanoic acid
PubChem CID87339908
Molecular FormulaC10H18F2O2S
Molecular Weight240.31 g/mol
Exact Mass240.10
IUPAC Name2-(5,5-difluoropentylsulfanyl)-3-methylbutanoic acid
SMILESCC(C)C(SCCCCC(F)F)C(=O)O
InChIInChI=1S/C10H18F2O2S/c1-7(2)9(10(13)14)15-6-4-3-5-8(11)12/h7-9H,3-6H2,1-2H3,(H,13,14)
InChIKeyIMXZSPACNQXSOO-UHFFFAOYSA-N
XLogP3.26
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 53.26
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)-3-methylbutanoic acid?
The IUPAC name of 2-(5,5-difluoropentylsulfanyl)-3-methylbutanoic acid (CID 87339908) is 2-(5,5-difluoropentylsulfanyl)-3-methylbutanoic acid.
What is the SMILES notation for 2-(5,5-difluoropentylsulfanyl)-3-methylbutanoic acid?
The canonical SMILES for 2-(5,5-difluoropentylsulfanyl)-3-methylbutanoic acid is CC(C)C(SCCCCC(F)F)C(=O)O.
What is the InChIKey of 2-(5,5-difluoropentylsulfanyl)-3-methylbutanoic acid?
The InChIKey is IMXZSPACNQXSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F2O2S/c1-7(2)9(10(13)14)15-6-4-3-5-8(11)12/h7-9H,3-6H2,1-2H3,(H,13,14).
What are the key properties of 2-(5,5-difluoropentylsulfanyl)-3-methylbutanoic acid?
2-(5,5-difluoropentylsulfanyl)-3-methylbutanoic acid has a molecular weight of 240.31 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,5-difluoropentylsulfanyl)-3-methylbutanoic acid is sourced from PubChem (CID 87339908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).