tert-butyl 2-(4,4-difluorohexylsulfanyl)-3-methylbutanoate

C15H28F2O2S — CID 87340039

IUPACtert-butyl 2-(4,4-difluorohexylsulfanyl)-3-methylbutanoate
SMILESCCC(F)(F)CCCSC(C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C15H28F2O2S/c1-7-15(16,17)9-8-10-20-12(11(2)3)13(18)19-14(4,5)6/h11-12H,7-10H2,1-6H3
InChIKeyGHLYYODYZMLPBB-UHFFFAOYSA-N
MW310.45 g/mol
LogP4.91
Rot. Bonds8

About tert-butyl 2-(4,4-difluorohexylsulfanyl)-3-methylbutanoate

tert-butyl 2-(4,4-difluorohexylsulfanyl)-3-methylbutanoate (PubChem CID 87340039) has the molecular formula C15H28F2O2S and a molecular weight of 310.45 g/mol. Its IUPAC name is tert-butyl 2-(4,4-difluorohexylsulfanyl)-3-methylbutanoate.

Molecular Properties

Compound Nametert-butyl 2-(4,4-difluorohexylsulfanyl)-3-methylbutanoate
PubChem CID87340039
Molecular FormulaC15H28F2O2S
Molecular Weight310.45 g/mol
Exact Mass310.18
IUPAC Nametert-butyl 2-(4,4-difluorohexylsulfanyl)-3-methylbutanoate
SMILESCCC(F)(F)CCCSC(C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C15H28F2O2S/c1-7-15(16,17)9-8-10-20-12(11(2)3)13(18)19-14(4,5)6/h11-12H,7-10H2,1-6H3
InChIKeyGHLYYODYZMLPBB-UHFFFAOYSA-N
XLogP4.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
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 tert-butyl 2-(4,4-difluorohexylsulfanyl)-3-methylbutanoate?
The IUPAC name of tert-butyl 2-(4,4-difluorohexylsulfanyl)-3-methylbutanoate (CID 87340039) is tert-butyl 2-(4,4-difluorohexylsulfanyl)-3-methylbutanoate.
What is the SMILES notation for tert-butyl 2-(4,4-difluorohexylsulfanyl)-3-methylbutanoate?
The canonical SMILES for tert-butyl 2-(4,4-difluorohexylsulfanyl)-3-methylbutanoate is CCC(F)(F)CCCSC(C(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl 2-(4,4-difluorohexylsulfanyl)-3-methylbutanoate?
The InChIKey is GHLYYODYZMLPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28F2O2S/c1-7-15(16,17)9-8-10-20-12(11(2)3)13(18)19-14(4,5)6/h11-12H,7-10H2,1-6H3.
What are the key properties of tert-butyl 2-(4,4-difluorohexylsulfanyl)-3-methylbutanoate?
tert-butyl 2-(4,4-difluorohexylsulfanyl)-3-methylbutanoate has a molecular weight of 310.45 g/mol, XLogP of 4.91, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4,4-difluorohexylsulfanyl)-3-methylbutanoate is sourced from PubChem (CID 87340039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).