2-methyl-3-(propylsulfanylmethyl)-5-(trifluoromethyl)-1,4-dioxane

C10H17F3O2S — CID 130182633

IUPAC2-methyl-3-(propylsulfanylmethyl)-5-(trifluoromethyl)-1,4-dioxane
SMILESCCCSCC1OC(C(F)(F)F)COC1C
InChIInChI=1S/C10H17F3O2S/c1-3-4-16-6-8-7(2)14-5-9(15-8)10(11,12)13/h7-9H,3-6H2,1-2H3
InChIKeyKIWJQMBRCTXHHI-UHFFFAOYSA-N
MW258.30 g/mol
LogP2.86
Rot. Bonds4

About 2-methyl-3-(propylsulfanylmethyl)-5-(trifluoromethyl)-1,4-dioxane

2-methyl-3-(propylsulfanylmethyl)-5-(trifluoromethyl)-1,4-dioxane (PubChem CID 130182633) has the molecular formula C10H17F3O2S and a molecular weight of 258.30 g/mol. Its IUPAC name is 2-methyl-3-(propylsulfanylmethyl)-5-(trifluoromethyl)-1,4-dioxane.

Molecular Properties

Compound Name2-methyl-3-(propylsulfanylmethyl)-5-(trifluoromethyl)-1,4-dioxane
PubChem CID130182633
Molecular FormulaC10H17F3O2S
Molecular Weight258.30 g/mol
Exact Mass258.09
IUPAC Name2-methyl-3-(propylsulfanylmethyl)-5-(trifluoromethyl)-1,4-dioxane
SMILESCCCSCC1OC(C(F)(F)F)COC1C
InChIInChI=1S/C10H17F3O2S/c1-3-4-16-6-8-7(2)14-5-9(15-8)10(11,12)13/h7-9H,3-6H2,1-2H3
InChIKeyKIWJQMBRCTXHHI-UHFFFAOYSA-N
XLogP2.86
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 52.86
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

2-butoxy-3-methyloxirane;2-(trifluoromethyl)oxirane
CID 158078208
(5R)-5-methyl-2-(trifluoromethyl)oxane
CID 155244319
3-ethyl-2-methyl-6-(trifluoromethyl)morpholine
CID 131021253
(2S,5R)-5-methyl-2-(trifluoromethyl)morpholine
CID 124508872
2-methyl-4-(trifluoromethyl)oxetane
CID 162568381
2-[(propyldisulfanyl)methyl]oxirane
CID 174755902
5-[4-(4-butylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)oxane
CID 154524317
2-ethyl-3-(trifluoromethyl)oxirane
CID 119096336
2-methyl-3-(3,3,3-trifluoropropyl)-1,4-dioxane
CID 59741575
(3E)-3-butan-2-ylidene-2-methyl-4-(trifluoromethyl)oxolane
CID 170045266
2-[2-[2-(oxiran-2-ylmethylsulfanyl)ethylselanyl]ethylsulfanylmethyl]oxirane
CID 22899095
(2S,4R)-2-methyl-4-propyl-1,3-dioxolane
CID 131847771

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(propylsulfanylmethyl)-5-(trifluoromethyl)-1,4-dioxane?
The IUPAC name of 2-methyl-3-(propylsulfanylmethyl)-5-(trifluoromethyl)-1,4-dioxane (CID 130182633) is 2-methyl-3-(propylsulfanylmethyl)-5-(trifluoromethyl)-1,4-dioxane.
What is the SMILES notation for 2-methyl-3-(propylsulfanylmethyl)-5-(trifluoromethyl)-1,4-dioxane?
The canonical SMILES for 2-methyl-3-(propylsulfanylmethyl)-5-(trifluoromethyl)-1,4-dioxane is CCCSCC1OC(C(F)(F)F)COC1C.
What is the InChIKey of 2-methyl-3-(propylsulfanylmethyl)-5-(trifluoromethyl)-1,4-dioxane?
The InChIKey is KIWJQMBRCTXHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3O2S/c1-3-4-16-6-8-7(2)14-5-9(15-8)10(11,12)13/h7-9H,3-6H2,1-2H3.
What are the key properties of 2-methyl-3-(propylsulfanylmethyl)-5-(trifluoromethyl)-1,4-dioxane?
2-methyl-3-(propylsulfanylmethyl)-5-(trifluoromethyl)-1,4-dioxane has a molecular weight of 258.30 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(propylsulfanylmethyl)-5-(trifluoromethyl)-1,4-dioxane is sourced from PubChem (CID 130182633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).