methyl 2-(6-fluorohexylsulfanyl)hexanoate

C13H25FO2S — CID 87340021

IUPACmethyl 2-(6-fluorohexylsulfanyl)hexanoate
SMILESCCCCC(SCCCCCCF)C(=O)OC
InChIInChI=1S/C13H25FO2S/c1-3-4-9-12(13(15)16-2)17-11-8-6-5-7-10-14/h12H,3-11H2,1-2H3
InChIKeyDJLCMSQXOIDJIN-UHFFFAOYSA-N
MW264.41 g/mol
LogP3.98
Rot. Bonds11

About methyl 2-(6-fluorohexylsulfanyl)hexanoate

methyl 2-(6-fluorohexylsulfanyl)hexanoate (PubChem CID 87340021) has the molecular formula C13H25FO2S and a molecular weight of 264.41 g/mol. Its IUPAC name is methyl 2-(6-fluorohexylsulfanyl)hexanoate.

Molecular Properties

Compound Namemethyl 2-(6-fluorohexylsulfanyl)hexanoate
PubChem CID87340021
Molecular FormulaC13H25FO2S
Molecular Weight264.41 g/mol
Exact Mass264.16
IUPAC Namemethyl 2-(6-fluorohexylsulfanyl)hexanoate
SMILESCCCCC(SCCCCCCF)C(=O)OC
InChIInChI=1S/C13H25FO2S/c1-3-4-9-12(13(15)16-2)17-11-8-6-5-7-10-14/h12H,3-11H2,1-2H3
InChIKeyDJLCMSQXOIDJIN-UHFFFAOYSA-N
XLogP3.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
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 methyl 2-(6-fluorohexylsulfanyl)hexanoate?
The IUPAC name of methyl 2-(6-fluorohexylsulfanyl)hexanoate (CID 87340021) is methyl 2-(6-fluorohexylsulfanyl)hexanoate.
What is the SMILES notation for methyl 2-(6-fluorohexylsulfanyl)hexanoate?
The canonical SMILES for methyl 2-(6-fluorohexylsulfanyl)hexanoate is CCCCC(SCCCCCCF)C(=O)OC.
What is the InChIKey of methyl 2-(6-fluorohexylsulfanyl)hexanoate?
The InChIKey is DJLCMSQXOIDJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25FO2S/c1-3-4-9-12(13(15)16-2)17-11-8-6-5-7-10-14/h12H,3-11H2,1-2H3.
What are the key properties of methyl 2-(6-fluorohexylsulfanyl)hexanoate?
methyl 2-(6-fluorohexylsulfanyl)hexanoate has a molecular weight of 264.41 g/mol, XLogP of 3.98, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-fluorohexylsulfanyl)hexanoate is sourced from PubChem (CID 87340021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).