butyl 2-(5,5-difluorohexylsulfanyl)-3-methylbutanoate

C15H28F2O2S — CID 87339944

IUPACbutyl 2-(5,5-difluorohexylsulfanyl)-3-methylbutanoate
SMILESCCCCOC(=O)C(SCCCCC(C)(F)F)C(C)C
InChIInChI=1S/C15H28F2O2S/c1-5-6-10-19-14(18)13(12(2)3)20-11-8-7-9-15(4,16)17/h12-13H,5-11H2,1-4H3
InChIKeyQTLZFFXEKNPXME-UHFFFAOYSA-N
MW310.45 g/mol
LogP4.91
Rot. Bonds11

About butyl 2-(5,5-difluorohexylsulfanyl)-3-methylbutanoate

butyl 2-(5,5-difluorohexylsulfanyl)-3-methylbutanoate (PubChem CID 87339944) has the molecular formula C15H28F2O2S and a molecular weight of 310.45 g/mol. Its IUPAC name is butyl 2-(5,5-difluorohexylsulfanyl)-3-methylbutanoate.

Molecular Properties

Compound Namebutyl 2-(5,5-difluorohexylsulfanyl)-3-methylbutanoate
PubChem CID87339944
Molecular FormulaC15H28F2O2S
Molecular Weight310.45 g/mol
Exact Mass310.18
IUPAC Namebutyl 2-(5,5-difluorohexylsulfanyl)-3-methylbutanoate
SMILESCCCCOC(=O)C(SCCCCC(C)(F)F)C(C)C
InChIInChI=1S/C15H28F2O2S/c1-5-6-10-19-14(18)13(12(2)3)20-11-8-7-9-15(4,16)17/h12-13H,5-11H2,1-4H3
InChIKeyQTLZFFXEKNPXME-UHFFFAOYSA-N
XLogP4.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.45
LogP ≤ 54.91
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 butyl 2-(5,5-difluorohexylsulfanyl)-3-methylbutanoate?
The IUPAC name of butyl 2-(5,5-difluorohexylsulfanyl)-3-methylbutanoate (CID 87339944) is butyl 2-(5,5-difluorohexylsulfanyl)-3-methylbutanoate.
What is the SMILES notation for butyl 2-(5,5-difluorohexylsulfanyl)-3-methylbutanoate?
The canonical SMILES for butyl 2-(5,5-difluorohexylsulfanyl)-3-methylbutanoate is CCCCOC(=O)C(SCCCCC(C)(F)F)C(C)C.
What is the InChIKey of butyl 2-(5,5-difluorohexylsulfanyl)-3-methylbutanoate?
The InChIKey is QTLZFFXEKNPXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28F2O2S/c1-5-6-10-19-14(18)13(12(2)3)20-11-8-7-9-15(4,16)17/h12-13H,5-11H2,1-4H3.
What are the key properties of butyl 2-(5,5-difluorohexylsulfanyl)-3-methylbutanoate?
butyl 2-(5,5-difluorohexylsulfanyl)-3-methylbutanoate has a molecular weight of 310.45 g/mol, XLogP of 4.91, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(5,5-difluorohexylsulfanyl)-3-methylbutanoate is sourced from PubChem (CID 87339944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).