2-(4-fluorohexylsulfanyl)-4-methylpentanoic acid

C12H23FO2S — CID 87341406

IUPAC2-(4-fluorohexylsulfanyl)-4-methylpentanoic acid
SMILESCCC(F)CCCSC(CC(C)C)C(=O)O
InChIInChI=1S/C12H23FO2S/c1-4-10(13)6-5-7-16-11(12(14)15)8-9(2)3/h9-11H,4-8H2,1-3H3,(H,14,15)
InChIKeyXXRUDZCVBVEPSN-UHFFFAOYSA-N
MW250.38 g/mol
LogP3.75
Rot. Bonds9

About 2-(4-fluorohexylsulfanyl)-4-methylpentanoic acid

2-(4-fluorohexylsulfanyl)-4-methylpentanoic acid (PubChem CID 87341406) has the molecular formula C12H23FO2S and a molecular weight of 250.38 g/mol. Its IUPAC name is 2-(4-fluorohexylsulfanyl)-4-methylpentanoic acid.

Molecular Properties

Compound Name2-(4-fluorohexylsulfanyl)-4-methylpentanoic acid
PubChem CID87341406
Molecular FormulaC12H23FO2S
Molecular Weight250.38 g/mol
Exact Mass250.14
IUPAC Name2-(4-fluorohexylsulfanyl)-4-methylpentanoic acid
SMILESCCC(F)CCCSC(CC(C)C)C(=O)O
InChIInChI=1S/C12H23FO2S/c1-4-10(13)6-5-7-16-11(12(14)15)8-9(2)3/h9-11H,4-8H2,1-3H3,(H,14,15)
InChIKeyXXRUDZCVBVEPSN-UHFFFAOYSA-N
XLogP3.75
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 53.75
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-fluorohexylsulfanyl)-4-methylpentanoic acid?
The IUPAC name of 2-(4-fluorohexylsulfanyl)-4-methylpentanoic acid (CID 87341406) is 2-(4-fluorohexylsulfanyl)-4-methylpentanoic acid.
What is the SMILES notation for 2-(4-fluorohexylsulfanyl)-4-methylpentanoic acid?
The canonical SMILES for 2-(4-fluorohexylsulfanyl)-4-methylpentanoic acid is CCC(F)CCCSC(CC(C)C)C(=O)O.
What is the InChIKey of 2-(4-fluorohexylsulfanyl)-4-methylpentanoic acid?
The InChIKey is XXRUDZCVBVEPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23FO2S/c1-4-10(13)6-5-7-16-11(12(14)15)8-9(2)3/h9-11H,4-8H2,1-3H3,(H,14,15).
What are the key properties of 2-(4-fluorohexylsulfanyl)-4-methylpentanoic acid?
2-(4-fluorohexylsulfanyl)-4-methylpentanoic acid has a molecular weight of 250.38 g/mol, XLogP of 3.75, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorohexylsulfanyl)-4-methylpentanoic acid is sourced from PubChem (CID 87341406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).