propan-2-yl 2-(3-fluoropropylsulfanyl)pentanoate

C11H21FO2S — CID 87341524

IUPACpropan-2-yl 2-(3-fluoropropylsulfanyl)pentanoate
SMILESCCCC(SCCCF)C(=O)OC(C)C
InChIInChI=1S/C11H21FO2S/c1-4-6-10(15-8-5-7-12)11(13)14-9(2)3/h9-10H,4-8H2,1-3H3
InChIKeyYJVSNSQNEAZZOD-UHFFFAOYSA-N
MW236.35 g/mol
LogP3.20
Rot. Bonds8

About propan-2-yl 2-(3-fluoropropylsulfanyl)pentanoate

propan-2-yl 2-(3-fluoropropylsulfanyl)pentanoate (PubChem CID 87341524) has the molecular formula C11H21FO2S and a molecular weight of 236.35 g/mol. Its IUPAC name is propan-2-yl 2-(3-fluoropropylsulfanyl)pentanoate.

Molecular Properties

Compound Namepropan-2-yl 2-(3-fluoropropylsulfanyl)pentanoate
PubChem CID87341524
Molecular FormulaC11H21FO2S
Molecular Weight236.35 g/mol
Exact Mass236.12
IUPAC Namepropan-2-yl 2-(3-fluoropropylsulfanyl)pentanoate
SMILESCCCC(SCCCF)C(=O)OC(C)C
InChIInChI=1S/C11H21FO2S/c1-4-6-10(15-8-5-7-12)11(13)14-9(2)3/h9-10H,4-8H2,1-3H3
InChIKeyYJVSNSQNEAZZOD-UHFFFAOYSA-N
XLogP3.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.20
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-(3-fluoropropylsulfanyl)pentanoate?
The IUPAC name of propan-2-yl 2-(3-fluoropropylsulfanyl)pentanoate (CID 87341524) is propan-2-yl 2-(3-fluoropropylsulfanyl)pentanoate.
What is the SMILES notation for propan-2-yl 2-(3-fluoropropylsulfanyl)pentanoate?
The canonical SMILES for propan-2-yl 2-(3-fluoropropylsulfanyl)pentanoate is CCCC(SCCCF)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-(3-fluoropropylsulfanyl)pentanoate?
The InChIKey is YJVSNSQNEAZZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21FO2S/c1-4-6-10(15-8-5-7-12)11(13)14-9(2)3/h9-10H,4-8H2,1-3H3.
What are the key properties of propan-2-yl 2-(3-fluoropropylsulfanyl)pentanoate?
propan-2-yl 2-(3-fluoropropylsulfanyl)pentanoate has a molecular weight of 236.35 g/mol, XLogP of 3.20, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(3-fluoropropylsulfanyl)pentanoate is sourced from PubChem (CID 87341524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).