8-(3,3,3-trifluoropropylsulfanylmethyl)-1,4-dioxaspiro[4.5]decane

C12H19F3O2S — CID 58329716

IUPAC8-(3,3,3-trifluoropropylsulfanylmethyl)-1,4-dioxaspiro[4.5]decane
SMILESFC(F)(F)CCSCC1CCC2(CC1)OCCO2
InChIInChI=1S/C12H19F3O2S/c13-12(14,15)5-8-18-9-10-1-3-11(4-2-10)16-6-7-17-11/h10H,1-9H2
InChIKeyFHZQGHOMLIXNNB-UHFFFAOYSA-N
MW284.34 g/mol
LogP3.61
Rot. Bonds4

About 8-(3,3,3-trifluoropropylsulfanylmethyl)-1,4-dioxaspiro[4.5]decane

8-(3,3,3-trifluoropropylsulfanylmethyl)-1,4-dioxaspiro[4.5]decane (PubChem CID 58329716) has the molecular formula C12H19F3O2S and a molecular weight of 284.34 g/mol. Its IUPAC name is 8-(3,3,3-trifluoropropylsulfanylmethyl)-1,4-dioxaspiro[4.5]decane.

Molecular Properties

Compound Name8-(3,3,3-trifluoropropylsulfanylmethyl)-1,4-dioxaspiro[4.5]decane
PubChem CID58329716
Molecular FormulaC12H19F3O2S
Molecular Weight284.34 g/mol
Exact Mass284.11
IUPAC Name8-(3,3,3-trifluoropropylsulfanylmethyl)-1,4-dioxaspiro[4.5]decane
SMILESFC(F)(F)CCSCC1CCC2(CC1)OCCO2
InChIInChI=1S/C12H19F3O2S/c13-12(14,15)5-8-18-9-10-1-3-11(4-2-10)16-6-7-17-11/h10H,1-9H2
InChIKeyFHZQGHOMLIXNNB-UHFFFAOYSA-N
XLogP3.61
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 53.61
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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Related Compounds

8-(3,3,3-Trifluoropropylsulfonylmethyl)-1,4-dioxaspiro[4.5]decane
CID 53253002
2-(1,4-Dioxaspiro[4.5]decan-8-yl)-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile
CID 59378309
2-(1,4-Dioxaspiro[4.5]decan-8-yl)-2-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanylacetonitrile
CID 89209889
2-(1,4-Dioxaspiro[4.5]decan-8-yl)-2-(3,3,4,4,4-pentafluorobutylsulfanyl)acetonitrile
CID 145543761
2-(1,4-Dioxaspiro[4.5]decan-8-yl)-2-(4,4,4-trifluorobutylsulfanyl)acetonitrile
CID 145543770
S-(1,4-dioxaspiro[4.5]decan-8-ylmethyl) ethanethioate
CID 58329689
8-(Methylsulfanylmethyl)-1,4-dioxaspiro[4.5]decane
CID 131182894

Frequently Asked Questions

What is the IUPAC name of 8-(3,3,3-trifluoropropylsulfanylmethyl)-1,4-dioxaspiro[4.5]decane?
The IUPAC name of 8-(3,3,3-trifluoropropylsulfanylmethyl)-1,4-dioxaspiro[4.5]decane (CID 58329716) is 8-(3,3,3-trifluoropropylsulfanylmethyl)-1,4-dioxaspiro[4.5]decane.
What is the SMILES notation for 8-(3,3,3-trifluoropropylsulfanylmethyl)-1,4-dioxaspiro[4.5]decane?
The canonical SMILES for 8-(3,3,3-trifluoropropylsulfanylmethyl)-1,4-dioxaspiro[4.5]decane is FC(F)(F)CCSCC1CCC2(CC1)OCCO2.
What is the InChIKey of 8-(3,3,3-trifluoropropylsulfanylmethyl)-1,4-dioxaspiro[4.5]decane?
The InChIKey is FHZQGHOMLIXNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3O2S/c13-12(14,15)5-8-18-9-10-1-3-11(4-2-10)16-6-7-17-11/h10H,1-9H2.
What are the key properties of 8-(3,3,3-trifluoropropylsulfanylmethyl)-1,4-dioxaspiro[4.5]decane?
8-(3,3,3-trifluoropropylsulfanylmethyl)-1,4-dioxaspiro[4.5]decane has a molecular weight of 284.34 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,3,3-trifluoropropylsulfanylmethyl)-1,4-dioxaspiro[4.5]decane is sourced from PubChem (CID 58329716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).