2-methylpropyl 2-(4-fluorobutylsulfanyl)-4-methylpentanoate

C14H27FO2S — CID 87339712

IUPAC2-methylpropyl 2-(4-fluorobutylsulfanyl)-4-methylpentanoate
SMILESCC(C)COC(=O)C(CC(C)C)SCCCCF
InChIInChI=1S/C14H27FO2S/c1-11(2)9-13(18-8-6-5-7-15)14(16)17-10-12(3)4/h11-13H,5-10H2,1-4H3
InChIKeyXNBGPXNIHSQDOY-UHFFFAOYSA-N
MW278.43 g/mol
LogP4.08
Rot. Bonds10

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

2-methylpropyl 2-(4-fluorobutylsulfanyl)-4-methylpentanoate (PubChem CID 87339712) has the molecular formula C14H27FO2S and a molecular weight of 278.43 g/mol. Its IUPAC name is 2-methylpropyl 2-(4-fluorobutylsulfanyl)-4-methylpentanoate.

Molecular Properties

Compound Name2-methylpropyl 2-(4-fluorobutylsulfanyl)-4-methylpentanoate
PubChem CID87339712
Molecular FormulaC14H27FO2S
Molecular Weight278.43 g/mol
Exact Mass278.17
IUPAC Name2-methylpropyl 2-(4-fluorobutylsulfanyl)-4-methylpentanoate
SMILESCC(C)COC(=O)C(CC(C)C)SCCCCF
InChIInChI=1S/C14H27FO2S/c1-11(2)9-13(18-8-6-5-7-15)14(16)17-10-12(3)4/h11-13H,5-10H2,1-4H3
InChIKeyXNBGPXNIHSQDOY-UHFFFAOYSA-N
XLogP4.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.43
LogP ≤ 54.08
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 2-methylpropyl 2-(4-fluorobutylsulfanyl)-4-methylpentanoate?
The IUPAC name of 2-methylpropyl 2-(4-fluorobutylsulfanyl)-4-methylpentanoate (CID 87339712) is 2-methylpropyl 2-(4-fluorobutylsulfanyl)-4-methylpentanoate.
What is the SMILES notation for 2-methylpropyl 2-(4-fluorobutylsulfanyl)-4-methylpentanoate?
The canonical SMILES for 2-methylpropyl 2-(4-fluorobutylsulfanyl)-4-methylpentanoate is CC(C)COC(=O)C(CC(C)C)SCCCCF.
What is the InChIKey of 2-methylpropyl 2-(4-fluorobutylsulfanyl)-4-methylpentanoate?
The InChIKey is XNBGPXNIHSQDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27FO2S/c1-11(2)9-13(18-8-6-5-7-15)14(16)17-10-12(3)4/h11-13H,5-10H2,1-4H3.
What are the key properties of 2-methylpropyl 2-(4-fluorobutylsulfanyl)-4-methylpentanoate?
2-methylpropyl 2-(4-fluorobutylsulfanyl)-4-methylpentanoate has a molecular weight of 278.43 g/mol, XLogP of 4.08, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-(4-fluorobutylsulfanyl)-4-methylpentanoate is sourced from PubChem (CID 87339712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).