methyl 2-fluoro-2-(3,3,3-trifluoropropylsulfanyl)hex-5-ynoate

C10H12F4O2S — CID 59378461

IUPACmethyl 2-fluoro-2-(3,3,3-trifluoropropylsulfanyl)hex-5-ynoate
SMILESC#CCCC(F)(SCCC(F)(F)F)C(=O)OC
InChIInChI=1S/C10H12F4O2S/c1-3-4-5-9(11,8(15)16-2)17-7-6-10(12,13)14/h1H,4-7H2,2H3
InChIKeyJJPNGPLRVBSWMU-UHFFFAOYSA-N
MW272.26 g/mol
LogP2.92
Rot. Bonds6

About methyl 2-fluoro-2-(3,3,3-trifluoropropylsulfanyl)hex-5-ynoate

methyl 2-fluoro-2-(3,3,3-trifluoropropylsulfanyl)hex-5-ynoate (PubChem CID 59378461) has the molecular formula C10H12F4O2S and a molecular weight of 272.26 g/mol. Its IUPAC name is methyl 2-fluoro-2-(3,3,3-trifluoropropylsulfanyl)hex-5-ynoate.

Molecular Properties

Compound Namemethyl 2-fluoro-2-(3,3,3-trifluoropropylsulfanyl)hex-5-ynoate
PubChem CID59378461
Molecular FormulaC10H12F4O2S
Molecular Weight272.26 g/mol
Exact Mass272.05
IUPAC Namemethyl 2-fluoro-2-(3,3,3-trifluoropropylsulfanyl)hex-5-ynoate
SMILESC#CCCC(F)(SCCC(F)(F)F)C(=O)OC
InChIInChI=1S/C10H12F4O2S/c1-3-4-5-9(11,8(15)16-2)17-7-6-10(12,13)14/h1H,4-7H2,2H3
InChIKeyJJPNGPLRVBSWMU-UHFFFAOYSA-N
XLogP2.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-2-(3,3,3-trifluoropropylsulfanyl)hex-5-ynoate?
The IUPAC name of methyl 2-fluoro-2-(3,3,3-trifluoropropylsulfanyl)hex-5-ynoate (CID 59378461) is methyl 2-fluoro-2-(3,3,3-trifluoropropylsulfanyl)hex-5-ynoate.
What is the SMILES notation for methyl 2-fluoro-2-(3,3,3-trifluoropropylsulfanyl)hex-5-ynoate?
The canonical SMILES for methyl 2-fluoro-2-(3,3,3-trifluoropropylsulfanyl)hex-5-ynoate is C#CCCC(F)(SCCC(F)(F)F)C(=O)OC.
What is the InChIKey of methyl 2-fluoro-2-(3,3,3-trifluoropropylsulfanyl)hex-5-ynoate?
The InChIKey is JJPNGPLRVBSWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F4O2S/c1-3-4-5-9(11,8(15)16-2)17-7-6-10(12,13)14/h1H,4-7H2,2H3.
What are the key properties of methyl 2-fluoro-2-(3,3,3-trifluoropropylsulfanyl)hex-5-ynoate?
methyl 2-fluoro-2-(3,3,3-trifluoropropylsulfanyl)hex-5-ynoate has a molecular weight of 272.26 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-2-(3,3,3-trifluoropropylsulfanyl)hex-5-ynoate is sourced from PubChem (CID 59378461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).