2-(4-fluoropentylsulfanyl)-3,3-dimethylbutanoic acid

C11H21FO2S — CID 87341270

IUPAC2-(4-fluoropentylsulfanyl)-3,3-dimethylbutanoic acid
SMILESCC(F)CCCSC(C(=O)O)C(C)(C)C
InChIInChI=1S/C11H21FO2S/c1-8(12)6-5-7-15-9(10(13)14)11(2,3)4/h8-9H,5-7H2,1-4H3,(H,13,14)
InChIKeyYYUUZVSFTSDPFK-UHFFFAOYSA-N
MW236.35 g/mol
LogP3.36
Rot. Bonds6

About 2-(4-fluoropentylsulfanyl)-3,3-dimethylbutanoic acid

2-(4-fluoropentylsulfanyl)-3,3-dimethylbutanoic acid (PubChem CID 87341270) has the molecular formula C11H21FO2S and a molecular weight of 236.35 g/mol. Its IUPAC name is 2-(4-fluoropentylsulfanyl)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-(4-fluoropentylsulfanyl)-3,3-dimethylbutanoic acid
PubChem CID87341270
Molecular FormulaC11H21FO2S
Molecular Weight236.35 g/mol
Exact Mass236.12
IUPAC Name2-(4-fluoropentylsulfanyl)-3,3-dimethylbutanoic acid
SMILESCC(F)CCCSC(C(=O)O)C(C)(C)C
InChIInChI=1S/C11H21FO2S/c1-8(12)6-5-7-15-9(10(13)14)11(2,3)4/h8-9H,5-7H2,1-4H3,(H,13,14)
InChIKeyYYUUZVSFTSDPFK-UHFFFAOYSA-N
XLogP3.36
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.36
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-(4-fluoropentylsulfanyl)-3,3-dimethylbutanoic acid?
The IUPAC name of 2-(4-fluoropentylsulfanyl)-3,3-dimethylbutanoic acid (CID 87341270) is 2-(4-fluoropentylsulfanyl)-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-(4-fluoropentylsulfanyl)-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-(4-fluoropentylsulfanyl)-3,3-dimethylbutanoic acid is CC(F)CCCSC(C(=O)O)C(C)(C)C.
What is the InChIKey of 2-(4-fluoropentylsulfanyl)-3,3-dimethylbutanoic acid?
The InChIKey is YYUUZVSFTSDPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21FO2S/c1-8(12)6-5-7-15-9(10(13)14)11(2,3)4/h8-9H,5-7H2,1-4H3,(H,13,14).
What are the key properties of 2-(4-fluoropentylsulfanyl)-3,3-dimethylbutanoic acid?
2-(4-fluoropentylsulfanyl)-3,3-dimethylbutanoic acid has a molecular weight of 236.35 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoropentylsulfanyl)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 87341270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).