ethyl 2-(4-fluorobutylsulfanyl)propanoate

C9H17FO2S — CID 87341622

IUPACethyl 2-(4-fluorobutylsulfanyl)propanoate
SMILESCCOC(=O)C(C)SCCCCF
InChIInChI=1S/C9H17FO2S/c1-3-12-9(11)8(2)13-7-5-4-6-10/h8H,3-7H2,1-2H3
InChIKeyCVZNGKJMWUJEQE-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.42
Rot. Bonds7

About ethyl 2-(4-fluorobutylsulfanyl)propanoate

ethyl 2-(4-fluorobutylsulfanyl)propanoate (PubChem CID 87341622) has the molecular formula C9H17FO2S and a molecular weight of 208.30 g/mol. Its IUPAC name is ethyl 2-(4-fluorobutylsulfanyl)propanoate.

Molecular Properties

Compound Nameethyl 2-(4-fluorobutylsulfanyl)propanoate
PubChem CID87341622
Molecular FormulaC9H17FO2S
Molecular Weight208.30 g/mol
Exact Mass208.09
IUPAC Nameethyl 2-(4-fluorobutylsulfanyl)propanoate
SMILESCCOC(=O)C(C)SCCCCF
InChIInChI=1S/C9H17FO2S/c1-3-12-9(11)8(2)13-7-5-4-6-10/h8H,3-7H2,1-2H3
InChIKeyCVZNGKJMWUJEQE-UHFFFAOYSA-N
XLogP2.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.42
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 ethyl 2-(4-fluorobutylsulfanyl)propanoate?
The IUPAC name of ethyl 2-(4-fluorobutylsulfanyl)propanoate (CID 87341622) is ethyl 2-(4-fluorobutylsulfanyl)propanoate.
What is the SMILES notation for ethyl 2-(4-fluorobutylsulfanyl)propanoate?
The canonical SMILES for ethyl 2-(4-fluorobutylsulfanyl)propanoate is CCOC(=O)C(C)SCCCCF.
What is the InChIKey of ethyl 2-(4-fluorobutylsulfanyl)propanoate?
The InChIKey is CVZNGKJMWUJEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17FO2S/c1-3-12-9(11)8(2)13-7-5-4-6-10/h8H,3-7H2,1-2H3.
What are the key properties of ethyl 2-(4-fluorobutylsulfanyl)propanoate?
ethyl 2-(4-fluorobutylsulfanyl)propanoate has a molecular weight of 208.30 g/mol, XLogP of 2.42, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-fluorobutylsulfanyl)propanoate is sourced from PubChem (CID 87341622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).