methyl 2-(4-fluoropentylsulfanyl)hexanoate

C12H23FO2S — CID 87340597

IUPACmethyl 2-(4-fluoropentylsulfanyl)hexanoate
SMILESCCCCC(SCCCC(C)F)C(=O)OC
InChIInChI=1S/C12H23FO2S/c1-4-5-8-11(12(14)15-3)16-9-6-7-10(2)13/h10-11H,4-9H2,1-3H3
InChIKeyMBOIIJBTVBOOGD-UHFFFAOYSA-N
MW250.38 g/mol
LogP3.59
Rot. Bonds9

About methyl 2-(4-fluoropentylsulfanyl)hexanoate

methyl 2-(4-fluoropentylsulfanyl)hexanoate (PubChem CID 87340597) has the molecular formula C12H23FO2S and a molecular weight of 250.38 g/mol. Its IUPAC name is methyl 2-(4-fluoropentylsulfanyl)hexanoate.

Molecular Properties

Compound Namemethyl 2-(4-fluoropentylsulfanyl)hexanoate
PubChem CID87340597
Molecular FormulaC12H23FO2S
Molecular Weight250.38 g/mol
Exact Mass250.14
IUPAC Namemethyl 2-(4-fluoropentylsulfanyl)hexanoate
SMILESCCCCC(SCCCC(C)F)C(=O)OC
InChIInChI=1S/C12H23FO2S/c1-4-5-8-11(12(14)15-3)16-9-6-7-10(2)13/h10-11H,4-9H2,1-3H3
InChIKeyMBOIIJBTVBOOGD-UHFFFAOYSA-N
XLogP3.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 53.59
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-(4-fluoropentylsulfanyl)hexanoate?
The IUPAC name of methyl 2-(4-fluoropentylsulfanyl)hexanoate (CID 87340597) is methyl 2-(4-fluoropentylsulfanyl)hexanoate.
What is the SMILES notation for methyl 2-(4-fluoropentylsulfanyl)hexanoate?
The canonical SMILES for methyl 2-(4-fluoropentylsulfanyl)hexanoate is CCCCC(SCCCC(C)F)C(=O)OC.
What is the InChIKey of methyl 2-(4-fluoropentylsulfanyl)hexanoate?
The InChIKey is MBOIIJBTVBOOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23FO2S/c1-4-5-8-11(12(14)15-3)16-9-6-7-10(2)13/h10-11H,4-9H2,1-3H3.
What are the key properties of methyl 2-(4-fluoropentylsulfanyl)hexanoate?
methyl 2-(4-fluoropentylsulfanyl)hexanoate has a molecular weight of 250.38 g/mol, XLogP of 3.59, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-fluoropentylsulfanyl)hexanoate is sourced from PubChem (CID 87340597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).