3-fluoropropylsulfanyl pentanoate

C8H15FO2S — CID 174648405

IUPAC3-fluoropropylsulfanyl pentanoate
SMILESCCCCC(=O)OSCCCF
InChIInChI=1S/C8H15FO2S/c1-2-3-5-8(10)11-12-7-4-6-9/h2-7H2,1H3
InChIKeyPLLAXLDNEOJVKS-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.73
Rot. Bonds7

About 3-fluoropropylsulfanyl pentanoate

3-fluoropropylsulfanyl pentanoate (PubChem CID 174648405) has the molecular formula C8H15FO2S and a molecular weight of 194.27 g/mol. Its IUPAC name is 3-fluoropropylsulfanyl pentanoate.

Molecular Properties

Compound Name3-fluoropropylsulfanyl pentanoate
PubChem CID174648405
Molecular FormulaC8H15FO2S
Molecular Weight194.27 g/mol
Exact Mass194.08
IUPAC Name3-fluoropropylsulfanyl pentanoate
SMILESCCCCC(=O)OSCCCF
InChIInChI=1S/C8H15FO2S/c1-2-3-5-8(10)11-12-7-4-6-9/h2-7H2,1H3
InChIKeyPLLAXLDNEOJVKS-UHFFFAOYSA-N
XLogP2.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoropropylsulfanyl pentanoate?
The IUPAC name of 3-fluoropropylsulfanyl pentanoate (CID 174648405) is 3-fluoropropylsulfanyl pentanoate.
What is the SMILES notation for 3-fluoropropylsulfanyl pentanoate?
The canonical SMILES for 3-fluoropropylsulfanyl pentanoate is CCCCC(=O)OSCCCF.
What is the InChIKey of 3-fluoropropylsulfanyl pentanoate?
The InChIKey is PLLAXLDNEOJVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15FO2S/c1-2-3-5-8(10)11-12-7-4-6-9/h2-7H2,1H3.
What are the key properties of 3-fluoropropylsulfanyl pentanoate?
3-fluoropropylsulfanyl pentanoate has a molecular weight of 194.27 g/mol, XLogP of 2.73, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoropropylsulfanyl pentanoate is sourced from PubChem (CID 174648405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).