2-prop-2-ynyl-4-(3,3,3-trifluoropropylsulfanylmethyl)oxolane

C11H15F3OS — CID 46836223

IUPAC2-prop-2-ynyl-4-(3,3,3-trifluoropropylsulfanylmethyl)oxolane
SMILESC#CCC1CC(CSCCC(F)(F)F)CO1
InChIInChI=1S/C11H15F3OS/c1-2-3-10-6-9(7-15-10)8-16-5-4-11(12,13)14/h1,9-10H,3-8H2
InChIKeyWZIBNEOIXBWVQE-UHFFFAOYSA-N
MW252.30 g/mol
LogP3.10
Rot. Bonds5

About 2-prop-2-ynyl-4-(3,3,3-trifluoropropylsulfanylmethyl)oxolane

2-prop-2-ynyl-4-(3,3,3-trifluoropropylsulfanylmethyl)oxolane (PubChem CID 46836223) has the molecular formula C11H15F3OS and a molecular weight of 252.30 g/mol. Its IUPAC name is 2-prop-2-ynyl-4-(3,3,3-trifluoropropylsulfanylmethyl)oxolane.

Molecular Properties

Compound Name2-prop-2-ynyl-4-(3,3,3-trifluoropropylsulfanylmethyl)oxolane
PubChem CID46836223
Molecular FormulaC11H15F3OS
Molecular Weight252.30 g/mol
Exact Mass252.08
IUPAC Name2-prop-2-ynyl-4-(3,3,3-trifluoropropylsulfanylmethyl)oxolane
SMILESC#CCC1CC(CSCCC(F)(F)F)CO1
InChIInChI=1S/C11H15F3OS/c1-2-3-10-6-9(7-15-10)8-16-5-4-11(12,13)14/h1,9-10H,3-8H2
InChIKeyWZIBNEOIXBWVQE-UHFFFAOYSA-N
XLogP3.10
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-prop-2-ynyl-4-(3,3,3-trifluoropropylsulfanylmethyl)oxolane?
The IUPAC name of 2-prop-2-ynyl-4-(3,3,3-trifluoropropylsulfanylmethyl)oxolane (CID 46836223) is 2-prop-2-ynyl-4-(3,3,3-trifluoropropylsulfanylmethyl)oxolane.
What is the SMILES notation for 2-prop-2-ynyl-4-(3,3,3-trifluoropropylsulfanylmethyl)oxolane?
The canonical SMILES for 2-prop-2-ynyl-4-(3,3,3-trifluoropropylsulfanylmethyl)oxolane is C#CCC1CC(CSCCC(F)(F)F)CO1.
What is the InChIKey of 2-prop-2-ynyl-4-(3,3,3-trifluoropropylsulfanylmethyl)oxolane?
The InChIKey is WZIBNEOIXBWVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3OS/c1-2-3-10-6-9(7-15-10)8-16-5-4-11(12,13)14/h1,9-10H,3-8H2.
What are the key properties of 2-prop-2-ynyl-4-(3,3,3-trifluoropropylsulfanylmethyl)oxolane?
2-prop-2-ynyl-4-(3,3,3-trifluoropropylsulfanylmethyl)oxolane has a molecular weight of 252.30 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-ynyl-4-(3,3,3-trifluoropropylsulfanylmethyl)oxolane is sourced from PubChem (CID 46836223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).