methyl 2-(6-fluorohexylsulfanyl)heptanoate

C14H27FO2S — CID 87342235

IUPACmethyl 2-(6-fluorohexylsulfanyl)heptanoate
SMILESCCCCCC(SCCCCCCF)C(=O)OC
InChIInChI=1S/C14H27FO2S/c1-3-4-7-10-13(14(16)17-2)18-12-9-6-5-8-11-15/h13H,3-12H2,1-2H3
InChIKeyAQMOQIFATHSAMJ-UHFFFAOYSA-N
MW278.43 g/mol
LogP4.37
Rot. Bonds12

About methyl 2-(6-fluorohexylsulfanyl)heptanoate

methyl 2-(6-fluorohexylsulfanyl)heptanoate (PubChem CID 87342235) has the molecular formula C14H27FO2S and a molecular weight of 278.43 g/mol. Its IUPAC name is methyl 2-(6-fluorohexylsulfanyl)heptanoate.

Molecular Properties

Compound Namemethyl 2-(6-fluorohexylsulfanyl)heptanoate
PubChem CID87342235
Molecular FormulaC14H27FO2S
Molecular Weight278.43 g/mol
Exact Mass278.17
IUPAC Namemethyl 2-(6-fluorohexylsulfanyl)heptanoate
SMILESCCCCCC(SCCCCCCF)C(=O)OC
InChIInChI=1S/C14H27FO2S/c1-3-4-7-10-13(14(16)17-2)18-12-9-6-5-8-11-15/h13H,3-12H2,1-2H3
InChIKeyAQMOQIFATHSAMJ-UHFFFAOYSA-N
XLogP4.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
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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Related Compounds

propan-2-yl 2-(7-fluoroheptylsulfanyl)heptanoate
CID 87340301
propyl 2-(6-fluorohexylsulfanyl)heptanoate
CID 87340214
butyl 2-(5-fluoropentylsulfanyl)hexanoate
CID 87342064
methyl 2-(5,5-difluorohexylsulfanyl)heptanoate
CID 87342247
methyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)heptanoate
CID 87340550
methyl 2-(4,4-difluoroheptylsulfanyl)heptanoate
CID 87340684
methyl 2-(5,5-difluorohexylsulfanyl)hexanoate
CID 87341372
methyl 2-(7,7,7-trifluoroheptylsulfanyl)pentanoate
CID 87340963
butyl 2-(6,6-difluorohexylsulfanyl)hexanoate
CID 87341656
ethyl 2-(5-fluoroheptylsulfanyl)heptanoate
CID 87340577
2-hexylsulfanyldecanoyl chloride
CID 19027841
propyl 2-(5-fluoropentylsulfanyl)-4-methylpentanoate
CID 87341836

Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-fluorohexylsulfanyl)heptanoate?
The IUPAC name of methyl 2-(6-fluorohexylsulfanyl)heptanoate (CID 87342235) is methyl 2-(6-fluorohexylsulfanyl)heptanoate.
What is the SMILES notation for methyl 2-(6-fluorohexylsulfanyl)heptanoate?
The canonical SMILES for methyl 2-(6-fluorohexylsulfanyl)heptanoate is CCCCCC(SCCCCCCF)C(=O)OC.
What is the InChIKey of methyl 2-(6-fluorohexylsulfanyl)heptanoate?
The InChIKey is AQMOQIFATHSAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27FO2S/c1-3-4-7-10-13(14(16)17-2)18-12-9-6-5-8-11-15/h13H,3-12H2,1-2H3.
What are the key properties of methyl 2-(6-fluorohexylsulfanyl)heptanoate?
methyl 2-(6-fluorohexylsulfanyl)heptanoate has a molecular weight of 278.43 g/mol, XLogP of 4.37, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-fluorohexylsulfanyl)heptanoate is sourced from PubChem (CID 87342235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).