2-(4-fluorobutylsulfanyl)butanoic acid

C8H15FO2S — CID 87339883

IUPAC2-(4-fluorobutylsulfanyl)butanoic acid
SMILESCCC(SCCCCF)C(=O)O
InChIInChI=1S/C8H15FO2S/c1-2-7(8(10)11)12-6-4-3-5-9/h7H,2-6H2,1H3,(H,10,11)
InChIKeyZBPGCLNSHNUDSP-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.33
Rot. Bonds7

About 2-(4-fluorobutylsulfanyl)butanoic acid

2-(4-fluorobutylsulfanyl)butanoic acid (PubChem CID 87339883) has the molecular formula C8H15FO2S and a molecular weight of 194.27 g/mol. Its IUPAC name is 2-(4-fluorobutylsulfanyl)butanoic acid.

Molecular Properties

Compound Name2-(4-fluorobutylsulfanyl)butanoic acid
PubChem CID87339883
Molecular FormulaC8H15FO2S
Molecular Weight194.27 g/mol
Exact Mass194.08
IUPAC Name2-(4-fluorobutylsulfanyl)butanoic acid
SMILESCCC(SCCCCF)C(=O)O
InChIInChI=1S/C8H15FO2S/c1-2-7(8(10)11)12-6-4-3-5-9/h7H,2-6H2,1H3,(H,10,11)
InChIKeyZBPGCLNSHNUDSP-UHFFFAOYSA-N
XLogP2.33
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.33
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-undecylsulfanylbutanoic acid
CID 175534549
2-(6-fluorohexylsulfanyl)-4-methylpentanoic acid
CID 87341359
2-(5,5-difluorohexylsulfanyl)butanoic acid
CID 87341258
2-(7,7,7-trifluoroheptylsulfanyl)butanoic acid
CID 87341145
2-(4,4-difluoropentylsulfanyl)butanoic acid
CID 87340871
2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoic acid
CID 87342304
2-[4-(dimethylamino)-4-oxobutyl]sulfanylbutanoic acid
CID 105352978
2-(5-fluoropentylsulfanyl)-3-phenylpropanoic acid
CID 114280185
2-dodecylsulfanylhexanoic acid
CID 89266983
2-hexadecylsulfanylhexanoic acid
CID 58722589
(2S)-2-decylsulfanylbutanedioic acid
CID 124527850
2-(7,7-difluoroheptylsulfanyl)pentanoic acid
CID 87341983

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorobutylsulfanyl)butanoic acid?
The IUPAC name of 2-(4-fluorobutylsulfanyl)butanoic acid (CID 87339883) is 2-(4-fluorobutylsulfanyl)butanoic acid.
What is the SMILES notation for 2-(4-fluorobutylsulfanyl)butanoic acid?
The canonical SMILES for 2-(4-fluorobutylsulfanyl)butanoic acid is CCC(SCCCCF)C(=O)O.
What is the InChIKey of 2-(4-fluorobutylsulfanyl)butanoic acid?
The InChIKey is ZBPGCLNSHNUDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15FO2S/c1-2-7(8(10)11)12-6-4-3-5-9/h7H,2-6H2,1H3,(H,10,11).
What are the key properties of 2-(4-fluorobutylsulfanyl)butanoic acid?
2-(4-fluorobutylsulfanyl)butanoic acid has a molecular weight of 194.27 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorobutylsulfanyl)butanoic acid is sourced from PubChem (CID 87339883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).