4-(2,4-dimethylpentan-3-yl)oxane;4-(2,4-dimethylpentan-3-yl)thiane 1,1-dioxide;methane

C26H56O3S — CID 158740368

IUPAC4-(2,4-dimethylpentan-3-yl)oxane;4-(2,4-dimethylpentan-3-yl)thiane 1,1-dioxide;methane
SMILESC.C.CC(C)C(C(C)C)C1CCOCC1.CC(C)C(C(C)C)C1CCS(=O)(=O)CC1
InChIInChI=1S/C12H24O2S.C12H24O.2CH4/c1-9(2)12(10(3)4)11-5-7-15(13,14)8-6-11;1-9(2)12(10(3)4)11-5-7-13-8-6-11;;/h9-12H,5-8H2,1-4H3;9-12H,5-8H2,1-4H3;2*1H4
InChIKeyIMFIXZNXAPADLS-UHFFFAOYSA-N
MW448.80 g/mol
LogP7.35
Rot. Bonds6

About 4-(2,4-dimethylpentan-3-yl)oxane;4-(2,4-dimethylpentan-3-yl)thiane 1,1-dioxide;methane

4-(2,4-dimethylpentan-3-yl)oxane;4-(2,4-dimethylpentan-3-yl)thiane 1,1-dioxide;methane (PubChem CID 158740368) has the molecular formula C26H56O3S and a molecular weight of 448.80 g/mol. Its IUPAC name is 4-(2,4-dimethylpentan-3-yl)oxane;4-(2,4-dimethylpentan-3-yl)thiane 1,1-dioxide;methane.

Molecular Properties

Compound Name4-(2,4-dimethylpentan-3-yl)oxane;4-(2,4-dimethylpentan-3-yl)thiane 1,1-dioxide;methane
PubChem CID158740368
Molecular FormulaC26H56O3S
Molecular Weight448.80 g/mol
Exact Mass448.40
IUPAC Name4-(2,4-dimethylpentan-3-yl)oxane;4-(2,4-dimethylpentan-3-yl)thiane 1,1-dioxide;methane
SMILESC.C.CC(C)C(C(C)C)C1CCOCC1.CC(C)C(C(C)C)C1CCS(=O)(=O)CC1
InChIInChI=1S/C12H24O2S.C12H24O.2CH4/c1-9(2)12(10(3)4)11-5-7-15(13,14)8-6-11;1-9(2)12(10(3)4)11-5-7-13-8-6-11;;/h9-12H,5-8H2,1-4H3;9-12H,5-8H2,1-4H3;2*1H4
InChIKeyIMFIXZNXAPADLS-UHFFFAOYSA-N
XLogP7.35
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.80
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-(2,4-dimethylpentan-3-yl)oxane;4-(2,4-dimethylpentan-3-yl)thiane 1,1-dioxide;methane with MolForge

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Related Compounds

4-Tert-butyloxane;4-tert-butylthiane 1,1-dioxide
CID 157062529
4-(2,4-Dimethylpentan-3-yl)oxane;4-(2,4-dimethylpentan-3-yl)thiane 1,1-dioxide
CID 158270089
4-Tert-butyloxane;3-tert-butyloxolane;4-tert-butylthiane 1,1-dioxide
CID 159218360
Methane;1-methyl-2-propan-2-ylcyclohexane;3-methyl-4-propan-2-yloxane;4-methyl-3-propan-2-ylthiane 1,1-dioxide
CID 159611892
1-Methyl-2-propan-2-ylcyclohexane;3-methyl-4-propan-2-yloxane;4-methyl-3-propan-2-ylthiane 1,1-dioxide
CID 159941079
4-(2,4-Dimethylpentan-3-yl)oxane;4-(2,4-dimethylpentan-3-yl)thiane;4-(2,4-dimethylpentan-3-yl)thiane 1,1-dioxide
CID 161617566
4-(2,4-Dimethylpentan-3-yl)oxane;4-(2,4-dimethylpentan-3-yl)thiane;4-(2,4-dimethylpentan-3-yl)thiane 1,1-dioxide;methane
CID 162001196
4-Methyl-2-(4-methyloxan-3-yl)thiane 1-oxide
CID 167249378
3-(Oxan-4-ylsulfanyl)-5-propan-2-yloxane
CID 170077499
3-Tert-butyl-5-propan-2-ylsulfonyloxane
CID 167616053

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethylpentan-3-yl)oxane;4-(2,4-dimethylpentan-3-yl)thiane 1,1-dioxide;methane?
The IUPAC name of 4-(2,4-dimethylpentan-3-yl)oxane;4-(2,4-dimethylpentan-3-yl)thiane 1,1-dioxide;methane (CID 158740368) is 4-(2,4-dimethylpentan-3-yl)oxane;4-(2,4-dimethylpentan-3-yl)thiane 1,1-dioxide;methane.
What is the SMILES notation for 4-(2,4-dimethylpentan-3-yl)oxane;4-(2,4-dimethylpentan-3-yl)thiane 1,1-dioxide;methane?
The canonical SMILES for 4-(2,4-dimethylpentan-3-yl)oxane;4-(2,4-dimethylpentan-3-yl)thiane 1,1-dioxide;methane is C.C.CC(C)C(C(C)C)C1CCOCC1.CC(C)C(C(C)C)C1CCS(=O)(=O)CC1.
What is the InChIKey of 4-(2,4-dimethylpentan-3-yl)oxane;4-(2,4-dimethylpentan-3-yl)thiane 1,1-dioxide;methane?
The InChIKey is IMFIXZNXAPADLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2S.C12H24O.2CH4/c1-9(2)12(10(3)4)11-5-7-15(13,14)8-6-11;1-9(2)12(10(3)4)11-5-7-13-8-6-11;;/h9-12H,5-8H2,1-4H3;9-12H,5-8H2,1-4H3;2*1H4.
What are the key properties of 4-(2,4-dimethylpentan-3-yl)oxane;4-(2,4-dimethylpentan-3-yl)thiane 1,1-dioxide;methane?
4-(2,4-dimethylpentan-3-yl)oxane;4-(2,4-dimethylpentan-3-yl)thiane 1,1-dioxide;methane has a molecular weight of 448.80 g/mol, XLogP of 7.35, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethylpentan-3-yl)oxane;4-(2,4-dimethylpentan-3-yl)thiane 1,1-dioxide;methane is sourced from PubChem (CID 158740368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).