3-fluoropropylsulfanyl propanoate

C6H11FO2S — CID 174648356

IUPAC3-fluoropropylsulfanyl propanoate
SMILESCCC(=O)OSCCCF
InChIInChI=1S/C6H11FO2S/c1-2-6(8)9-10-5-3-4-7/h2-5H2,1H3
InChIKeyXRFRTPHKNLULDC-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.95
Rot. Bonds5

About 3-fluoropropylsulfanyl propanoate

3-fluoropropylsulfanyl propanoate (PubChem CID 174648356) has the molecular formula C6H11FO2S and a molecular weight of 166.22 g/mol. Its IUPAC name is 3-fluoropropylsulfanyl propanoate.

Molecular Properties

Compound Name3-fluoropropylsulfanyl propanoate
PubChem CID174648356
Molecular FormulaC6H11FO2S
Molecular Weight166.22 g/mol
Exact Mass166.05
IUPAC Name3-fluoropropylsulfanyl propanoate
SMILESCCC(=O)OSCCCF
InChIInChI=1S/C6H11FO2S/c1-2-6(8)9-10-5-3-4-7/h2-5H2,1H3
InChIKeyXRFRTPHKNLULDC-UHFFFAOYSA-N
XLogP1.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.95
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 propanoate?
The IUPAC name of 3-fluoropropylsulfanyl propanoate (CID 174648356) is 3-fluoropropylsulfanyl propanoate.
What is the SMILES notation for 3-fluoropropylsulfanyl propanoate?
The canonical SMILES for 3-fluoropropylsulfanyl propanoate is CCC(=O)OSCCCF.
What is the InChIKey of 3-fluoropropylsulfanyl propanoate?
The InChIKey is XRFRTPHKNLULDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11FO2S/c1-2-6(8)9-10-5-3-4-7/h2-5H2,1H3.
What are the key properties of 3-fluoropropylsulfanyl propanoate?
3-fluoropropylsulfanyl propanoate has a molecular weight of 166.22 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoropropylsulfanyl propanoate is sourced from PubChem (CID 174648356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).