methyl 2-(7-fluoroheptylsulfanyl)propanoate

C11H21FO2S — CID 87339936

IUPACmethyl 2-(7-fluoroheptylsulfanyl)propanoate
SMILESCOC(=O)C(C)SCCCCCCCF
InChIInChI=1S/C11H21FO2S/c1-10(11(13)14-2)15-9-7-5-3-4-6-8-12/h10H,3-9H2,1-2H3
InChIKeyKTUBPVRUPJZJLY-UHFFFAOYSA-N
MW236.35 g/mol
LogP3.20
Rot. Bonds9

About methyl 2-(7-fluoroheptylsulfanyl)propanoate

methyl 2-(7-fluoroheptylsulfanyl)propanoate (PubChem CID 87339936) has the molecular formula C11H21FO2S and a molecular weight of 236.35 g/mol. Its IUPAC name is methyl 2-(7-fluoroheptylsulfanyl)propanoate.

Molecular Properties

Compound Namemethyl 2-(7-fluoroheptylsulfanyl)propanoate
PubChem CID87339936
Molecular FormulaC11H21FO2S
Molecular Weight236.35 g/mol
Exact Mass236.12
IUPAC Namemethyl 2-(7-fluoroheptylsulfanyl)propanoate
SMILESCOC(=O)C(C)SCCCCCCCF
InChIInChI=1S/C11H21FO2S/c1-10(11(13)14-2)15-9-7-5-3-4-6-8-12/h10H,3-9H2,1-2H3
InChIKeyKTUBPVRUPJZJLY-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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Related Compounds

Propanoic acid, 3-(hexylthio)-, methyl ester
CID 105828
Propanoic acid, 3-(octylthio)-, methyl ester
CID 116776
Methyl 3-(butylsulfanyl)propanoate
CID 560521
Propanoic acid, 3-(dodecylthio)-, methyl ester
CID 88227
Methyl 2-octylsulfanylacetate
CID 10680364
Methyl 3-(cyclohexylthio)propanoate
CID 21468123
2-(Decylthio)ethyl acetate
CID 129727193
3-[(9R)-9-fluorododecyl]sulfanylpropanoic acid
CID 18714277
3-(9-Fluorododecylsulfanyl)propanoic acid
CID 22625152
Fluoro 3-dodecylsulfanylpropanoate
CID 87088254
3-Dodecylsulfanyl-2-fluoropropanoic acid
CID 87088255
Butyl 2-(4-fluorobutylsulfanyl)propanoate
CID 87339688

Frequently Asked Questions

What is the IUPAC name of methyl 2-(7-fluoroheptylsulfanyl)propanoate?
The IUPAC name of methyl 2-(7-fluoroheptylsulfanyl)propanoate (CID 87339936) is methyl 2-(7-fluoroheptylsulfanyl)propanoate.
What is the SMILES notation for methyl 2-(7-fluoroheptylsulfanyl)propanoate?
The canonical SMILES for methyl 2-(7-fluoroheptylsulfanyl)propanoate is COC(=O)C(C)SCCCCCCCF.
What is the InChIKey of methyl 2-(7-fluoroheptylsulfanyl)propanoate?
The InChIKey is KTUBPVRUPJZJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21FO2S/c1-10(11(13)14-2)15-9-7-5-3-4-6-8-12/h10H,3-9H2,1-2H3.
What are the key properties of methyl 2-(7-fluoroheptylsulfanyl)propanoate?
methyl 2-(7-fluoroheptylsulfanyl)propanoate 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-(7-fluoroheptylsulfanyl)propanoate is sourced from PubChem (CID 87339936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).