2-methylpropyl 2-(4-fluorobutylsulfanyl)pentanoate

C13H25FO2S — CID 87342433

IUPAC2-methylpropyl 2-(4-fluorobutylsulfanyl)pentanoate
SMILESCCCC(SCCCCF)C(=O)OCC(C)C
InChIInChI=1S/C13H25FO2S/c1-4-7-12(17-9-6-5-8-14)13(15)16-10-11(2)3/h11-12H,4-10H2,1-3H3
InChIKeyRBDNIOWEDCILRE-UHFFFAOYSA-N
MW264.41 g/mol
LogP3.84
Rot. Bonds10

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

2-methylpropyl 2-(4-fluorobutylsulfanyl)pentanoate (PubChem CID 87342433) has the molecular formula C13H25FO2S and a molecular weight of 264.41 g/mol. Its IUPAC name is 2-methylpropyl 2-(4-fluorobutylsulfanyl)pentanoate.

Molecular Properties

Compound Name2-methylpropyl 2-(4-fluorobutylsulfanyl)pentanoate
PubChem CID87342433
Molecular FormulaC13H25FO2S
Molecular Weight264.41 g/mol
Exact Mass264.16
IUPAC Name2-methylpropyl 2-(4-fluorobutylsulfanyl)pentanoate
SMILESCCCC(SCCCCF)C(=O)OCC(C)C
InChIInChI=1S/C13H25FO2S/c1-4-7-12(17-9-6-5-8-14)13(15)16-10-11(2)3/h11-12H,4-10H2,1-3H3
InChIKeyRBDNIOWEDCILRE-UHFFFAOYSA-N
XLogP3.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 53.84
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)pentanoate?
The IUPAC name of 2-methylpropyl 2-(4-fluorobutylsulfanyl)pentanoate (CID 87342433) is 2-methylpropyl 2-(4-fluorobutylsulfanyl)pentanoate.
What is the SMILES notation for 2-methylpropyl 2-(4-fluorobutylsulfanyl)pentanoate?
The canonical SMILES for 2-methylpropyl 2-(4-fluorobutylsulfanyl)pentanoate is CCCC(SCCCCF)C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 2-(4-fluorobutylsulfanyl)pentanoate?
The InChIKey is RBDNIOWEDCILRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25FO2S/c1-4-7-12(17-9-6-5-8-14)13(15)16-10-11(2)3/h11-12H,4-10H2,1-3H3.
What are the key properties of 2-methylpropyl 2-(4-fluorobutylsulfanyl)pentanoate?
2-methylpropyl 2-(4-fluorobutylsulfanyl)pentanoate has a molecular weight of 264.41 g/mol, XLogP of 3.84, 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)pentanoate is sourced from PubChem (CID 87342433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).