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

C38H80O3S2 — CID 162001196

IUPAC4-(2,4-dimethylpentan-3-yl)oxane;4-(2,4-dimethylpentan-3-yl)thiane;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.CC(C)C(C(C)C)C1CCSCC1
InChIInChI=1S/C12H24O2S.C12H24O.C12H24S.2CH4/c1-9(2)12(10(3)4)11-5-7-15(13,14)8-6-11;2*1-9(2)12(10(3)4)11-5-7-13-8-6-11;;/h9-12H,5-8H2,1-4H3;2*9-12H,5-8H2,1-4H3;2*1H4
InChIKeyYSFSUHDPUHHXMT-UHFFFAOYSA-N
MW649.19 g/mol
LogP11.41
Rot. Bonds9

About 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

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 (PubChem CID 162001196) has the molecular formula C38H80O3S2 and a molecular weight of 649.19 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(2,4-dimethylpentan-3-yl)oxane;4-(2,4-dimethylpentan-3-yl)thiane;4-(2,4-dimethylpentan-3-yl)thiane 1,1-dioxide;methane
PubChem CID162001196
Molecular FormulaC38H80O3S2
Molecular Weight649.19 g/mol
Exact Mass648.55
IUPAC Name4-(2,4-dimethylpentan-3-yl)oxane;4-(2,4-dimethylpentan-3-yl)thiane;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.CC(C)C(C(C)C)C1CCSCC1
InChIInChI=1S/C12H24O2S.C12H24O.C12H24S.2CH4/c1-9(2)12(10(3)4)11-5-7-15(13,14)8-6-11;2*1-9(2)12(10(3)4)11-5-7-13-8-6-11;;/h9-12H,5-8H2,1-4H3;2*9-12H,5-8H2,1-4H3;2*1H4
InChIKeyYSFSUHDPUHHXMT-UHFFFAOYSA-N
XLogP11.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.19
LogP ≤ 511.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-Ethylthiane;4-ethylthiane 1-oxide;4-methyloxane
CID 143167322
4-(2,4-Dimethylpentan-3-yl)oxane;4-(2,4-dimethylpentan-3-yl)thiane 1,1-dioxide
CID 158270089
4-(2,4-Dimethylpentan-3-yl)oxane;4-(2,4-dimethylpentan-3-yl)thiane 1,1-dioxide;methane
CID 158740368
Methylcyclohexane;4-methyloxane;4-methylthiane;2-methylthiane 1,1-dioxide
CID 160742504
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C.CC(C)C(C(C)C)C1CCOCC1.CC(C)C(C(C)C)C1CCS(=O)(=O)CC1.CC(C)C(C(C)C)C1CCSCC1.
What is the InChIKey of 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?
The InChIKey is YSFSUHDPUHHXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2S.C12H24O.C12H24S.2CH4/c1-9(2)12(10(3)4)11-5-7-15(13,14)8-6-11;2*1-9(2)12(10(3)4)11-5-7-13-8-6-11;;/h9-12H,5-8H2,1-4H3;2*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;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;4-(2,4-dimethylpentan-3-yl)thiane 1,1-dioxide;methane has a molecular weight of 649.19 g/mol, XLogP of 11.41, 9 rotatable bonds, 0 hydrogen bond donors, and 4 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;4-(2,4-dimethylpentan-3-yl)thiane 1,1-dioxide;methane is sourced from PubChem (CID 162001196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).