butyl 2-(4-fluorobutylsulfanyl)acetate

C10H19FO2S — CID 123732041

IUPACbutyl 2-(4-fluorobutylsulfanyl)acetate
SMILESCCCCOC(=O)CSCCCCF
InChIInChI=1S/C10H19FO2S/c1-2-3-7-13-10(12)9-14-8-5-4-6-11/h2-9H2,1H3
InChIKeyADRHIHIOHDSSJI-UHFFFAOYSA-N
MW222.32 g/mol
LogP2.81
Rot. Bonds9

About butyl 2-(4-fluorobutylsulfanyl)acetate

butyl 2-(4-fluorobutylsulfanyl)acetate (PubChem CID 123732041) has the molecular formula C10H19FO2S and a molecular weight of 222.32 g/mol. Its IUPAC name is butyl 2-(4-fluorobutylsulfanyl)acetate.

Molecular Properties

Compound Namebutyl 2-(4-fluorobutylsulfanyl)acetate
PubChem CID123732041
Molecular FormulaC10H19FO2S
Molecular Weight222.32 g/mol
Exact Mass222.11
IUPAC Namebutyl 2-(4-fluorobutylsulfanyl)acetate
SMILESCCCCOC(=O)CSCCCCF
InChIInChI=1S/C10H19FO2S/c1-2-3-7-13-10(12)9-14-8-5-4-6-11/h2-9H2,1H3
InChIKeyADRHIHIOHDSSJI-UHFFFAOYSA-N
XLogP2.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.32
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 butyl 2-(4-fluorobutylsulfanyl)acetate?
The IUPAC name of butyl 2-(4-fluorobutylsulfanyl)acetate (CID 123732041) is butyl 2-(4-fluorobutylsulfanyl)acetate.
What is the SMILES notation for butyl 2-(4-fluorobutylsulfanyl)acetate?
The canonical SMILES for butyl 2-(4-fluorobutylsulfanyl)acetate is CCCCOC(=O)CSCCCCF.
What is the InChIKey of butyl 2-(4-fluorobutylsulfanyl)acetate?
The InChIKey is ADRHIHIOHDSSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19FO2S/c1-2-3-7-13-10(12)9-14-8-5-4-6-11/h2-9H2,1H3.
What are the key properties of butyl 2-(4-fluorobutylsulfanyl)acetate?
butyl 2-(4-fluorobutylsulfanyl)acetate has a molecular weight of 222.32 g/mol, XLogP of 2.81, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(4-fluorobutylsulfanyl)acetate is sourced from PubChem (CID 123732041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).