methyl 2-(6-fluoroheptylsulfanyl)propanoate

C11H21FO2S — CID 87339905

IUPACmethyl 2-(6-fluoroheptylsulfanyl)propanoate
SMILESCOC(=O)C(C)SCCCCCC(C)F
InChIInChI=1S/C11H21FO2S/c1-9(12)7-5-4-6-8-15-10(2)11(13)14-3/h9-10H,4-8H2,1-3H3
InChIKeyIJJZIODBAVMKOL-UHFFFAOYSA-N
MW236.35 g/mol
LogP3.20
Rot. Bonds8

About methyl 2-(6-fluoroheptylsulfanyl)propanoate

methyl 2-(6-fluoroheptylsulfanyl)propanoate (PubChem CID 87339905) has the molecular formula C11H21FO2S and a molecular weight of 236.35 g/mol. Its IUPAC name is methyl 2-(6-fluoroheptylsulfanyl)propanoate.

Molecular Properties

Compound Namemethyl 2-(6-fluoroheptylsulfanyl)propanoate
PubChem CID87339905
Molecular FormulaC11H21FO2S
Molecular Weight236.35 g/mol
Exact Mass236.12
IUPAC Namemethyl 2-(6-fluoroheptylsulfanyl)propanoate
SMILESCOC(=O)C(C)SCCCCCC(C)F
InChIInChI=1S/C11H21FO2S/c1-9(12)7-5-4-6-8-15-10(2)11(13)14-3/h9-10H,4-8H2,1-3H3
InChIKeyIJJZIODBAVMKOL-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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Related Compounds

methyl 2-(7,7-difluoroheptylsulfanyl)propanoate
CID 87341064
tert-butyl 2-(6,6-difluorohexylsulfanyl)propanoate
CID 87340405
2-(6-fluoroheptylsulfanyl)-4-methylpentanoic acid
CID 87340186
methyl 2-(6-fluorohexylsulfanyl)heptanoate
CID 87342235
methyl (2R)-2-fluorodecanoate
CID 11333185
methyl 2-fluorododecanoate
CID 86171800
propan-2-yl 2-(4-fluoropentylsulfanyl)pentanoate
CID 87341735
propyl 2-(5-fluoropentylsulfanyl)propanoate
CID 87342265
2-methylpropyl 2-(6,6-difluorohexylsulfanyl)pentanoate
CID 87340823
methyl 2-(7,7,7-trifluoroheptylsulfanyl)pentanoate
CID 87340963
2-methylpropyl 2-(4-fluoropentylsulfanyl)-3-methylbutanoate
CID 87340251
methyl (2S)-4-(difluoromethylsulfanyl)-2-methylbutanoate
CID 90899795

Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-fluoroheptylsulfanyl)propanoate?
The IUPAC name of methyl 2-(6-fluoroheptylsulfanyl)propanoate (CID 87339905) is methyl 2-(6-fluoroheptylsulfanyl)propanoate.
What is the SMILES notation for methyl 2-(6-fluoroheptylsulfanyl)propanoate?
The canonical SMILES for methyl 2-(6-fluoroheptylsulfanyl)propanoate is COC(=O)C(C)SCCCCCC(C)F.
What is the InChIKey of methyl 2-(6-fluoroheptylsulfanyl)propanoate?
The InChIKey is IJJZIODBAVMKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21FO2S/c1-9(12)7-5-4-6-8-15-10(2)11(13)14-3/h9-10H,4-8H2,1-3H3.
What are the key properties of methyl 2-(6-fluoroheptylsulfanyl)propanoate?
methyl 2-(6-fluoroheptylsulfanyl)propanoate 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 methyl 2-(6-fluoroheptylsulfanyl)propanoate is sourced from PubChem (CID 87339905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).