propyl 2-(3-fluoropropylsulfanyl)propanoate

C9H17FO2S — CID 87341490

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

About propyl 2-(3-fluoropropylsulfanyl)propanoate

propyl 2-(3-fluoropropylsulfanyl)propanoate (PubChem CID 87341490) has the molecular formula C9H17FO2S and a molecular weight of 208.30 g/mol. Its IUPAC name is propyl 2-(3-fluoropropylsulfanyl)propanoate.

Molecular Properties

Compound Namepropyl 2-(3-fluoropropylsulfanyl)propanoate
PubChem CID87341490
Molecular FormulaC9H17FO2S
Molecular Weight208.30 g/mol
Exact Mass208.09
IUPAC Namepropyl 2-(3-fluoropropylsulfanyl)propanoate
SMILESCCCOC(=O)C(C)SCCCF
InChIInChI=1S/C9H17FO2S/c1-3-6-12-9(11)8(2)13-7-4-5-10/h8H,3-7H2,1-2H3
InChIKeyZHLRHDMPVJSKOJ-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 propyl 2-(3-fluoropropylsulfanyl)propanoate?
The IUPAC name of propyl 2-(3-fluoropropylsulfanyl)propanoate (CID 87341490) is propyl 2-(3-fluoropropylsulfanyl)propanoate.
What is the SMILES notation for propyl 2-(3-fluoropropylsulfanyl)propanoate?
The canonical SMILES for propyl 2-(3-fluoropropylsulfanyl)propanoate is CCCOC(=O)C(C)SCCCF.
What is the InChIKey of propyl 2-(3-fluoropropylsulfanyl)propanoate?
The InChIKey is ZHLRHDMPVJSKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17FO2S/c1-3-6-12-9(11)8(2)13-7-4-5-10/h8H,3-7H2,1-2H3.
What are the key properties of propyl 2-(3-fluoropropylsulfanyl)propanoate?
propyl 2-(3-fluoropropylsulfanyl)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 propyl 2-(3-fluoropropylsulfanyl)propanoate is sourced from PubChem (CID 87341490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).