propan-2-yl 2-(5-fluoropentylsulfanyl)pentanoate

C13H25FO2S — CID 87339807

IUPACpropan-2-yl 2-(5-fluoropentylsulfanyl)pentanoate
SMILESCCCC(SCCCCCF)C(=O)OC(C)C
InChIInChI=1S/C13H25FO2S/c1-4-8-12(13(15)16-11(2)3)17-10-7-5-6-9-14/h11-12H,4-10H2,1-3H3
InChIKeyGWVBPNYSZPUJIF-UHFFFAOYSA-N
MW264.41 g/mol
LogP3.98
Rot. Bonds10

About propan-2-yl 2-(5-fluoropentylsulfanyl)pentanoate

propan-2-yl 2-(5-fluoropentylsulfanyl)pentanoate (PubChem CID 87339807) has the molecular formula C13H25FO2S and a molecular weight of 264.41 g/mol. Its IUPAC name is propan-2-yl 2-(5-fluoropentylsulfanyl)pentanoate.

Molecular Properties

Compound Namepropan-2-yl 2-(5-fluoropentylsulfanyl)pentanoate
PubChem CID87339807
Molecular FormulaC13H25FO2S
Molecular Weight264.41 g/mol
Exact Mass264.16
IUPAC Namepropan-2-yl 2-(5-fluoropentylsulfanyl)pentanoate
SMILESCCCC(SCCCCCF)C(=O)OC(C)C
InChIInChI=1S/C13H25FO2S/c1-4-8-12(13(15)16-11(2)3)17-10-7-5-6-9-14/h11-12H,4-10H2,1-3H3
InChIKeyGWVBPNYSZPUJIF-UHFFFAOYSA-N
XLogP3.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 53.98
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 propan-2-yl 2-(5-fluoropentylsulfanyl)pentanoate?
The IUPAC name of propan-2-yl 2-(5-fluoropentylsulfanyl)pentanoate (CID 87339807) is propan-2-yl 2-(5-fluoropentylsulfanyl)pentanoate.
What is the SMILES notation for propan-2-yl 2-(5-fluoropentylsulfanyl)pentanoate?
The canonical SMILES for propan-2-yl 2-(5-fluoropentylsulfanyl)pentanoate is CCCC(SCCCCCF)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-(5-fluoropentylsulfanyl)pentanoate?
The InChIKey is GWVBPNYSZPUJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25FO2S/c1-4-8-12(13(15)16-11(2)3)17-10-7-5-6-9-14/h11-12H,4-10H2,1-3H3.
What are the key properties of propan-2-yl 2-(5-fluoropentylsulfanyl)pentanoate?
propan-2-yl 2-(5-fluoropentylsulfanyl)pentanoate has a molecular weight of 264.41 g/mol, XLogP of 3.98, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(5-fluoropentylsulfanyl)pentanoate is sourced from PubChem (CID 87339807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).