methyl 2-(6-fluoroheptylsulfanyl)hexanoate

C14H27FO2S — CID 87339819

IUPACmethyl 2-(6-fluoroheptylsulfanyl)hexanoate
SMILESCCCCC(SCCCCCC(C)F)C(=O)OC
InChIInChI=1S/C14H27FO2S/c1-4-5-10-13(14(16)17-3)18-11-8-6-7-9-12(2)15/h12-13H,4-11H2,1-3H3
InChIKeyPFOVKRMBWNTCBU-UHFFFAOYSA-N
MW278.43 g/mol
LogP4.37
Rot. Bonds11

About methyl 2-(6-fluoroheptylsulfanyl)hexanoate

methyl 2-(6-fluoroheptylsulfanyl)hexanoate (PubChem CID 87339819) has the molecular formula C14H27FO2S and a molecular weight of 278.43 g/mol. Its IUPAC name is methyl 2-(6-fluoroheptylsulfanyl)hexanoate.

Molecular Properties

Compound Namemethyl 2-(6-fluoroheptylsulfanyl)hexanoate
PubChem CID87339819
Molecular FormulaC14H27FO2S
Molecular Weight278.43 g/mol
Exact Mass278.17
IUPAC Namemethyl 2-(6-fluoroheptylsulfanyl)hexanoate
SMILESCCCCC(SCCCCCC(C)F)C(=O)OC
InChIInChI=1S/C14H27FO2S/c1-4-5-10-13(14(16)17-3)18-11-8-6-7-9-12(2)15/h12-13H,4-11H2,1-3H3
InChIKeyPFOVKRMBWNTCBU-UHFFFAOYSA-N
XLogP4.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.43
LogP ≤ 54.37
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-fluoroheptylsulfanyl)hexanoate?
The IUPAC name of methyl 2-(6-fluoroheptylsulfanyl)hexanoate (CID 87339819) is methyl 2-(6-fluoroheptylsulfanyl)hexanoate.
What is the SMILES notation for methyl 2-(6-fluoroheptylsulfanyl)hexanoate?
The canonical SMILES for methyl 2-(6-fluoroheptylsulfanyl)hexanoate is CCCCC(SCCCCCC(C)F)C(=O)OC.
What is the InChIKey of methyl 2-(6-fluoroheptylsulfanyl)hexanoate?
The InChIKey is PFOVKRMBWNTCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27FO2S/c1-4-5-10-13(14(16)17-3)18-11-8-6-7-9-12(2)15/h12-13H,4-11H2,1-3H3.
What are the key properties of methyl 2-(6-fluoroheptylsulfanyl)hexanoate?
methyl 2-(6-fluoroheptylsulfanyl)hexanoate has a molecular weight of 278.43 g/mol, XLogP of 4.37, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-fluoroheptylsulfanyl)hexanoate is sourced from PubChem (CID 87339819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).