2-(6-fluorohexylsulfanyl)-4-methylpentanoic acid

C12H23FO2S — CID 87341359

IUPAC2-(6-fluorohexylsulfanyl)-4-methylpentanoic acid
SMILESCC(C)CC(SCCCCCCF)C(=O)O
InChIInChI=1S/C12H23FO2S/c1-10(2)9-11(12(14)15)16-8-6-4-3-5-7-13/h10-11H,3-9H2,1-2H3,(H,14,15)
InChIKeyKXGLFTWYXAGLOI-UHFFFAOYSA-N
MW250.38 g/mol
LogP3.75
Rot. Bonds10

About 2-(6-fluorohexylsulfanyl)-4-methylpentanoic acid

2-(6-fluorohexylsulfanyl)-4-methylpentanoic acid (PubChem CID 87341359) has the molecular formula C12H23FO2S and a molecular weight of 250.38 g/mol. Its IUPAC name is 2-(6-fluorohexylsulfanyl)-4-methylpentanoic acid.

Molecular Properties

Compound Name2-(6-fluorohexylsulfanyl)-4-methylpentanoic acid
PubChem CID87341359
Molecular FormulaC12H23FO2S
Molecular Weight250.38 g/mol
Exact Mass250.14
IUPAC Name2-(6-fluorohexylsulfanyl)-4-methylpentanoic acid
SMILESCC(C)CC(SCCCCCCF)C(=O)O
InChIInChI=1S/C12H23FO2S/c1-10(2)9-11(12(14)15)16-8-6-4-3-5-7-13/h10-11H,3-9H2,1-2H3,(H,14,15)
InChIKeyKXGLFTWYXAGLOI-UHFFFAOYSA-N
XLogP3.75
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
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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Related Compounds

2-(6-fluoroheptylsulfanyl)-4-methylpentanoic acid
CID 87340186
2-(4-fluorobutylsulfanyl)butanoic acid
CID 87339883
propyl 2-(5-fluoropentylsulfanyl)-4-methylpentanoate
CID 87341836
ethyl 2-(3-fluoropropylsulfanyl)-4-methylpentanoate
CID 87340848
2-(5-fluoropentylsulfanyl)-3-phenylpropanoic acid
CID 114280185
2-undecylsulfanylbutanoic acid
CID 175534549
propan-2-yl 2-(7-fluoroheptylsulfanyl)heptanoate
CID 87340301
2-dodecylsulfanylhexanoic acid
CID 89266983
2-hexadecylsulfanylhexanoic acid
CID 58722589
methyl 2-(6,6-difluoroheptylsulfanyl)-4-methylpentanoate
CID 87340736
(2S)-2-decylsulfanylbutanedioic acid
CID 124527850
2-(7,7-difluoroheptylsulfanyl)pentanoic acid
CID 87341983

Frequently Asked Questions

What is the IUPAC name of 2-(6-fluorohexylsulfanyl)-4-methylpentanoic acid?
The IUPAC name of 2-(6-fluorohexylsulfanyl)-4-methylpentanoic acid (CID 87341359) is 2-(6-fluorohexylsulfanyl)-4-methylpentanoic acid.
What is the SMILES notation for 2-(6-fluorohexylsulfanyl)-4-methylpentanoic acid?
The canonical SMILES for 2-(6-fluorohexylsulfanyl)-4-methylpentanoic acid is CC(C)CC(SCCCCCCF)C(=O)O.
What is the InChIKey of 2-(6-fluorohexylsulfanyl)-4-methylpentanoic acid?
The InChIKey is KXGLFTWYXAGLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23FO2S/c1-10(2)9-11(12(14)15)16-8-6-4-3-5-7-13/h10-11H,3-9H2,1-2H3,(H,14,15).
What are the key properties of 2-(6-fluorohexylsulfanyl)-4-methylpentanoic acid?
2-(6-fluorohexylsulfanyl)-4-methylpentanoic acid has a molecular weight of 250.38 g/mol, XLogP of 3.75, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-fluorohexylsulfanyl)-4-methylpentanoic acid is sourced from PubChem (CID 87341359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).