propyl 2-(4-fluorobutylsulfanyl)propanoate

C10H19FO2S — CID 87341162

IUPACpropyl 2-(4-fluorobutylsulfanyl)propanoate
SMILESCCCOC(=O)C(C)SCCCCF
InChIInChI=1S/C10H19FO2S/c1-3-7-13-10(12)9(2)14-8-5-4-6-11/h9H,3-8H2,1-2H3
InChIKeyDFAGEYLBGORCOZ-UHFFFAOYSA-N
MW222.32 g/mol
LogP2.81
Rot. Bonds8

About propyl 2-(4-fluorobutylsulfanyl)propanoate

propyl 2-(4-fluorobutylsulfanyl)propanoate (PubChem CID 87341162) has the molecular formula C10H19FO2S and a molecular weight of 222.32 g/mol. Its IUPAC name is propyl 2-(4-fluorobutylsulfanyl)propanoate.

Molecular Properties

Compound Namepropyl 2-(4-fluorobutylsulfanyl)propanoate
PubChem CID87341162
Molecular FormulaC10H19FO2S
Molecular Weight222.32 g/mol
Exact Mass222.11
IUPAC Namepropyl 2-(4-fluorobutylsulfanyl)propanoate
SMILESCCCOC(=O)C(C)SCCCCF
InChIInChI=1S/C10H19FO2S/c1-3-7-13-10(12)9(2)14-8-5-4-6-11/h9H,3-8H2,1-2H3
InChIKeyDFAGEYLBGORCOZ-UHFFFAOYSA-N
XLogP2.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
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 propyl 2-(4-fluorobutylsulfanyl)propanoate?
The IUPAC name of propyl 2-(4-fluorobutylsulfanyl)propanoate (CID 87341162) is propyl 2-(4-fluorobutylsulfanyl)propanoate.
What is the SMILES notation for propyl 2-(4-fluorobutylsulfanyl)propanoate?
The canonical SMILES for propyl 2-(4-fluorobutylsulfanyl)propanoate is CCCOC(=O)C(C)SCCCCF.
What is the InChIKey of propyl 2-(4-fluorobutylsulfanyl)propanoate?
The InChIKey is DFAGEYLBGORCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19FO2S/c1-3-7-13-10(12)9(2)14-8-5-4-6-11/h9H,3-8H2,1-2H3.
What are the key properties of propyl 2-(4-fluorobutylsulfanyl)propanoate?
propyl 2-(4-fluorobutylsulfanyl)propanoate has a molecular weight of 222.32 g/mol, XLogP of 2.81, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(4-fluorobutylsulfanyl)propanoate is sourced from PubChem (CID 87341162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).