ethyl 5-(4-fluorophenyl)sulfanylpentanoate

C13H17FO2S — CID 69273806

IUPACethyl 5-(4-fluorophenyl)sulfanylpentanoate
SMILESCCOC(=O)CCCCSc1ccc(F)cc1
InChIInChI=1S/C13H17FO2S/c1-2-16-13(15)5-3-4-10-17-12-8-6-11(14)7-9-12/h6-9H,2-5,10H2,1H3
InChIKeyNAHVVLNSPFSERX-UHFFFAOYSA-N
MW256.34 g/mol
LogP3.65
Rot. Bonds7

About ethyl 5-(4-fluorophenyl)sulfanylpentanoate

ethyl 5-(4-fluorophenyl)sulfanylpentanoate (PubChem CID 69273806) has the molecular formula C13H17FO2S and a molecular weight of 256.34 g/mol. Its IUPAC name is ethyl 5-(4-fluorophenyl)sulfanylpentanoate.

Molecular Properties

Compound Nameethyl 5-(4-fluorophenyl)sulfanylpentanoate
PubChem CID69273806
Molecular FormulaC13H17FO2S
Molecular Weight256.34 g/mol
Exact Mass256.09
IUPAC Nameethyl 5-(4-fluorophenyl)sulfanylpentanoate
SMILESCCOC(=O)CCCCSc1ccc(F)cc1
InChIInChI=1S/C13H17FO2S/c1-2-16-13(15)5-3-4-10-17-12-8-6-11(14)7-9-12/h6-9H,2-5,10H2,1H3
InChIKeyNAHVVLNSPFSERX-UHFFFAOYSA-N
XLogP3.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 53.65
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 5-(4-fluorophenyl)sulfanylpentanoate?
The IUPAC name of ethyl 5-(4-fluorophenyl)sulfanylpentanoate (CID 69273806) is ethyl 5-(4-fluorophenyl)sulfanylpentanoate.
What is the SMILES notation for ethyl 5-(4-fluorophenyl)sulfanylpentanoate?
The canonical SMILES for ethyl 5-(4-fluorophenyl)sulfanylpentanoate is CCOC(=O)CCCCSc1ccc(F)cc1.
What is the InChIKey of ethyl 5-(4-fluorophenyl)sulfanylpentanoate?
The InChIKey is NAHVVLNSPFSERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO2S/c1-2-16-13(15)5-3-4-10-17-12-8-6-11(14)7-9-12/h6-9H,2-5,10H2,1H3.
What are the key properties of ethyl 5-(4-fluorophenyl)sulfanylpentanoate?
ethyl 5-(4-fluorophenyl)sulfanylpentanoate has a molecular weight of 256.34 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-fluorophenyl)sulfanylpentanoate is sourced from PubChem (CID 69273806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).