2-(4-fluorobutylsulfanyl)-4-methylpentanoic acid

C10H19FO2S — CID 87341721

IUPAC2-(4-fluorobutylsulfanyl)-4-methylpentanoic acid
SMILESCC(C)CC(SCCCCF)C(=O)O
InChIInChI=1S/C10H19FO2S/c1-8(2)7-9(10(12)13)14-6-4-3-5-11/h8-9H,3-7H2,1-2H3,(H,12,13)
InChIKeyKCIHSXRKKVZKHQ-UHFFFAOYSA-N
MW222.32 g/mol
LogP2.97
Rot. Bonds8

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

2-(4-fluorobutylsulfanyl)-4-methylpentanoic acid (PubChem CID 87341721) has the molecular formula C10H19FO2S and a molecular weight of 222.32 g/mol. Its IUPAC name is 2-(4-fluorobutylsulfanyl)-4-methylpentanoic acid.

Molecular Properties

Compound Name2-(4-fluorobutylsulfanyl)-4-methylpentanoic acid
PubChem CID87341721
Molecular FormulaC10H19FO2S
Molecular Weight222.32 g/mol
Exact Mass222.11
IUPAC Name2-(4-fluorobutylsulfanyl)-4-methylpentanoic acid
SMILESCC(C)CC(SCCCCF)C(=O)O
InChIInChI=1S/C10H19FO2S/c1-8(2)7-9(10(12)13)14-6-4-3-5-11/h8-9H,3-7H2,1-2H3,(H,12,13)
InChIKeyKCIHSXRKKVZKHQ-UHFFFAOYSA-N
XLogP2.97
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.32
LogP ≤ 52.97
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-fluorobutylsulfanyl)-4-methylpentanoic acid?
The IUPAC name of 2-(4-fluorobutylsulfanyl)-4-methylpentanoic acid (CID 87341721) is 2-(4-fluorobutylsulfanyl)-4-methylpentanoic acid.
What is the SMILES notation for 2-(4-fluorobutylsulfanyl)-4-methylpentanoic acid?
The canonical SMILES for 2-(4-fluorobutylsulfanyl)-4-methylpentanoic acid is CC(C)CC(SCCCCF)C(=O)O.
What is the InChIKey of 2-(4-fluorobutylsulfanyl)-4-methylpentanoic acid?
The InChIKey is KCIHSXRKKVZKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19FO2S/c1-8(2)7-9(10(12)13)14-6-4-3-5-11/h8-9H,3-7H2,1-2H3,(H,12,13).
What are the key properties of 2-(4-fluorobutylsulfanyl)-4-methylpentanoic acid?
2-(4-fluorobutylsulfanyl)-4-methylpentanoic acid has a molecular weight of 222.32 g/mol, XLogP of 2.97, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorobutylsulfanyl)-4-methylpentanoic acid is sourced from PubChem (CID 87341721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).