methyl 2-(4-fluorobutylsulfanyl)hexanoate

C11H21FO2S — CID 87340654

IUPACmethyl 2-(4-fluorobutylsulfanyl)hexanoate
SMILESCCCCC(SCCCCF)C(=O)OC
InChIInChI=1S/C11H21FO2S/c1-3-4-7-10(11(13)14-2)15-9-6-5-8-12/h10H,3-9H2,1-2H3
InChIKeyLEJJCOZLWOTFOG-UHFFFAOYSA-N
MW236.35 g/mol
LogP3.20
Rot. Bonds9

About methyl 2-(4-fluorobutylsulfanyl)hexanoate

methyl 2-(4-fluorobutylsulfanyl)hexanoate (PubChem CID 87340654) has the molecular formula C11H21FO2S and a molecular weight of 236.35 g/mol. Its IUPAC name is methyl 2-(4-fluorobutylsulfanyl)hexanoate.

Molecular Properties

Compound Namemethyl 2-(4-fluorobutylsulfanyl)hexanoate
PubChem CID87340654
Molecular FormulaC11H21FO2S
Molecular Weight236.35 g/mol
Exact Mass236.12
IUPAC Namemethyl 2-(4-fluorobutylsulfanyl)hexanoate
SMILESCCCCC(SCCCCF)C(=O)OC
InChIInChI=1S/C11H21FO2S/c1-3-4-7-10(11(13)14-2)15-9-6-5-8-12/h10H,3-9H2,1-2H3
InChIKeyLEJJCOZLWOTFOG-UHFFFAOYSA-N
XLogP3.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
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 methyl 2-(4-fluorobutylsulfanyl)hexanoate?
The IUPAC name of methyl 2-(4-fluorobutylsulfanyl)hexanoate (CID 87340654) is methyl 2-(4-fluorobutylsulfanyl)hexanoate.
What is the SMILES notation for methyl 2-(4-fluorobutylsulfanyl)hexanoate?
The canonical SMILES for methyl 2-(4-fluorobutylsulfanyl)hexanoate is CCCCC(SCCCCF)C(=O)OC.
What is the InChIKey of methyl 2-(4-fluorobutylsulfanyl)hexanoate?
The InChIKey is LEJJCOZLWOTFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21FO2S/c1-3-4-7-10(11(13)14-2)15-9-6-5-8-12/h10H,3-9H2,1-2H3.
What are the key properties of methyl 2-(4-fluorobutylsulfanyl)hexanoate?
methyl 2-(4-fluorobutylsulfanyl)hexanoate has a molecular weight of 236.35 g/mol, XLogP of 3.20, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-fluorobutylsulfanyl)hexanoate is sourced from PubChem (CID 87340654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).