methyl 2-(4-fluorobutylsulfanyl)-4-methylpentanoate

C11H21FO2S — CID 87340174

IUPACmethyl 2-(4-fluorobutylsulfanyl)-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)SCCCCF
InChIInChI=1S/C11H21FO2S/c1-9(2)8-10(11(13)14-3)15-7-5-4-6-12/h9-10H,4-8H2,1-3H3
InChIKeyOCZRFIRLVLMATH-UHFFFAOYSA-N
MW236.35 g/mol
LogP3.06
Rot. Bonds8

About methyl 2-(4-fluorobutylsulfanyl)-4-methylpentanoate

methyl 2-(4-fluorobutylsulfanyl)-4-methylpentanoate (PubChem CID 87340174) has the molecular formula C11H21FO2S and a molecular weight of 236.35 g/mol. Its IUPAC name is methyl 2-(4-fluorobutylsulfanyl)-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-(4-fluorobutylsulfanyl)-4-methylpentanoate
PubChem CID87340174
Molecular FormulaC11H21FO2S
Molecular Weight236.35 g/mol
Exact Mass236.12
IUPAC Namemethyl 2-(4-fluorobutylsulfanyl)-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)SCCCCF
InChIInChI=1S/C11H21FO2S/c1-9(2)8-10(11(13)14-3)15-7-5-4-6-12/h9-10H,4-8H2,1-3H3
InChIKeyOCZRFIRLVLMATH-UHFFFAOYSA-N
XLogP3.06
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 ≤ 53.06
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-fluorobutylsulfanyl)-4-methylpentanoate?
The IUPAC name of methyl 2-(4-fluorobutylsulfanyl)-4-methylpentanoate (CID 87340174) is methyl 2-(4-fluorobutylsulfanyl)-4-methylpentanoate.
What is the SMILES notation for methyl 2-(4-fluorobutylsulfanyl)-4-methylpentanoate?
The canonical SMILES for methyl 2-(4-fluorobutylsulfanyl)-4-methylpentanoate is COC(=O)C(CC(C)C)SCCCCF.
What is the InChIKey of methyl 2-(4-fluorobutylsulfanyl)-4-methylpentanoate?
The InChIKey is OCZRFIRLVLMATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21FO2S/c1-9(2)8-10(11(13)14-3)15-7-5-4-6-12/h9-10H,4-8H2,1-3H3.
What are the key properties of methyl 2-(4-fluorobutylsulfanyl)-4-methylpentanoate?
methyl 2-(4-fluorobutylsulfanyl)-4-methylpentanoate has a molecular weight of 236.35 g/mol, XLogP of 3.06, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-fluorobutylsulfanyl)-4-methylpentanoate is sourced from PubChem (CID 87340174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).