2-(3,3,3-trifluoropropylsulfanylmethoxy)oxane

C9H15F3O2S — CID 59366572

IUPAC2-(3,3,3-trifluoropropylsulfanylmethoxy)oxane
SMILESFC(F)(F)CCSCOC1CCCCO1
InChIInChI=1S/C9H15F3O2S/c10-9(11,12)4-6-15-7-14-8-3-1-2-5-13-8/h8H,1-7H2
InChIKeyHOXOIFZRBDXCMN-UHFFFAOYSA-N
MW244.28 g/mol
LogP3.17
Rot. Bonds5

About 2-(3,3,3-trifluoropropylsulfanylmethoxy)oxane

2-(3,3,3-trifluoropropylsulfanylmethoxy)oxane (PubChem CID 59366572) has the molecular formula C9H15F3O2S and a molecular weight of 244.28 g/mol. Its IUPAC name is 2-(3,3,3-trifluoropropylsulfanylmethoxy)oxane.

Molecular Properties

Compound Name2-(3,3,3-trifluoropropylsulfanylmethoxy)oxane
PubChem CID59366572
Molecular FormulaC9H15F3O2S
Molecular Weight244.28 g/mol
Exact Mass244.07
IUPAC Name2-(3,3,3-trifluoropropylsulfanylmethoxy)oxane
SMILESFC(F)(F)CCSCOC1CCCCO1
InChIInChI=1S/C9H15F3O2S/c10-9(11,12)4-6-15-7-14-8-3-1-2-5-13-8/h8H,1-7H2
InChIKeyHOXOIFZRBDXCMN-UHFFFAOYSA-N
XLogP3.17
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.28
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3,3-trifluoropropylsulfanylmethoxy)oxane?
The IUPAC name of 2-(3,3,3-trifluoropropylsulfanylmethoxy)oxane (CID 59366572) is 2-(3,3,3-trifluoropropylsulfanylmethoxy)oxane.
What is the SMILES notation for 2-(3,3,3-trifluoropropylsulfanylmethoxy)oxane?
The canonical SMILES for 2-(3,3,3-trifluoropropylsulfanylmethoxy)oxane is FC(F)(F)CCSCOC1CCCCO1.
What is the InChIKey of 2-(3,3,3-trifluoropropylsulfanylmethoxy)oxane?
The InChIKey is HOXOIFZRBDXCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3O2S/c10-9(11,12)4-6-15-7-14-8-3-1-2-5-13-8/h8H,1-7H2.
What are the key properties of 2-(3,3,3-trifluoropropylsulfanylmethoxy)oxane?
2-(3,3,3-trifluoropropylsulfanylmethoxy)oxane has a molecular weight of 244.28 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,3-trifluoropropylsulfanylmethoxy)oxane is sourced from PubChem (CID 59366572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).