2-methylpropyl 2-(3-fluoropropylsulfanyl)pentanoate

C12H23FO2S — CID 87341172

IUPAC2-methylpropyl 2-(3-fluoropropylsulfanyl)pentanoate
SMILESCCCC(SCCCF)C(=O)OCC(C)C
InChIInChI=1S/C12H23FO2S/c1-4-6-11(16-8-5-7-13)12(14)15-9-10(2)3/h10-11H,4-9H2,1-3H3
InChIKeyCCYKTGOOZBACMU-UHFFFAOYSA-N
MW250.38 g/mol
LogP3.45
Rot. Bonds9

About 2-methylpropyl 2-(3-fluoropropylsulfanyl)pentanoate

2-methylpropyl 2-(3-fluoropropylsulfanyl)pentanoate (PubChem CID 87341172) has the molecular formula C12H23FO2S and a molecular weight of 250.38 g/mol. Its IUPAC name is 2-methylpropyl 2-(3-fluoropropylsulfanyl)pentanoate.

Molecular Properties

Compound Name2-methylpropyl 2-(3-fluoropropylsulfanyl)pentanoate
PubChem CID87341172
Molecular FormulaC12H23FO2S
Molecular Weight250.38 g/mol
Exact Mass250.14
IUPAC Name2-methylpropyl 2-(3-fluoropropylsulfanyl)pentanoate
SMILESCCCC(SCCCF)C(=O)OCC(C)C
InChIInChI=1S/C12H23FO2S/c1-4-6-11(16-8-5-7-13)12(14)15-9-10(2)3/h10-11H,4-9H2,1-3H3
InChIKeyCCYKTGOOZBACMU-UHFFFAOYSA-N
XLogP3.45
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 ≤ 53.45
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-(3-fluoropropylsulfanyl)pentanoate?
The IUPAC name of 2-methylpropyl 2-(3-fluoropropylsulfanyl)pentanoate (CID 87341172) is 2-methylpropyl 2-(3-fluoropropylsulfanyl)pentanoate.
What is the SMILES notation for 2-methylpropyl 2-(3-fluoropropylsulfanyl)pentanoate?
The canonical SMILES for 2-methylpropyl 2-(3-fluoropropylsulfanyl)pentanoate is CCCC(SCCCF)C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 2-(3-fluoropropylsulfanyl)pentanoate?
The InChIKey is CCYKTGOOZBACMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23FO2S/c1-4-6-11(16-8-5-7-13)12(14)15-9-10(2)3/h10-11H,4-9H2,1-3H3.
What are the key properties of 2-methylpropyl 2-(3-fluoropropylsulfanyl)pentanoate?
2-methylpropyl 2-(3-fluoropropylsulfanyl)pentanoate has a molecular weight of 250.38 g/mol, XLogP of 3.45, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-(3-fluoropropylsulfanyl)pentanoate is sourced from PubChem (CID 87341172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).