bis(2,2-dimethylpropane);2-methylpropane;oxane;oxolane;thiane 1,1-dioxide

C28H62O4S — CID 159137878

IUPACbis(2,2-dimethylpropane);2-methylpropane;oxane;oxolane;thiane 1,1-dioxide
SMILESC1CCOC1.C1CCOCC1.CC(C)(C)C.CC(C)(C)C.CC(C)C.O=S1(=O)CCCCC1
InChIInChI=1S/C5H10O2S.C5H10O.2C5H12.C4H8O.C4H10/c6-8(7)4-2-1-3-5-8;1-2-4-6-5-3-1;2*1-5(2,3)4;1-2-4-5-3-1;1-4(2)3/h1-5H2;1-5H2;2*1-4H3;1-4H2;4H,1-3H3
InChIKeyKHSNIJUSVWMVRY-UHFFFAOYSA-N
MW494.87 g/mol
LogP8.34
Rot. Bonds

About bis(2,2-dimethylpropane);2-methylpropane;oxane;oxolane;thiane 1,1-dioxide

bis(2,2-dimethylpropane);2-methylpropane;oxane;oxolane;thiane 1,1-dioxide (PubChem CID 159137878) has the molecular formula C28H62O4S and a molecular weight of 494.87 g/mol. Its IUPAC name is bis(2,2-dimethylpropane);2-methylpropane;oxane;oxolane;thiane 1,1-dioxide.

Molecular Properties

Compound Namebis(2,2-dimethylpropane);2-methylpropane;oxane;oxolane;thiane 1,1-dioxide
PubChem CID159137878
Molecular FormulaC28H62O4S
Molecular Weight494.87 g/mol
Exact Mass494.44
IUPAC Namebis(2,2-dimethylpropane);2-methylpropane;oxane;oxolane;thiane 1,1-dioxide
SMILESC1CCOC1.C1CCOCC1.CC(C)(C)C.CC(C)(C)C.CC(C)C.O=S1(=O)CCCCC1
InChIInChI=1S/C5H10O2S.C5H10O.2C5H12.C4H8O.C4H10/c6-8(7)4-2-1-3-5-8;1-2-4-6-5-3-1;2*1-5(2,3)4;1-2-4-5-3-1;1-4(2)3/h1-5H2;1-5H2;2*1-4H3;1-4H2;4H,1-3H3
InChIKeyKHSNIJUSVWMVRY-UHFFFAOYSA-N
XLogP8.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.87
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze bis(2,2-dimethylpropane);2-methylpropane;oxane;oxolane;thiane 1,1-dioxide 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-Methyloxane;3-methyloxetane;3-methyloxolane;4-methylthiane 1,1-dioxide
CID 158320029
4-Tert-butyloxane;3-tert-butyloxolane;4-tert-butylthiane 1,1-dioxide
CID 159218360
2,2-Dimethylpropane;bis(2-methylpropane);oxane;oxolane;thiane 1,1-dioxide
CID 159499258
3-Tert-butylsulfonyl-1-methylidenethiolane 1-oxide;4-tert-butylsulfonyloxane;methane
CID 168392852

Frequently Asked Questions

What is the IUPAC name of bis(2,2-dimethylpropane);2-methylpropane;oxane;oxolane;thiane 1,1-dioxide?
The IUPAC name of bis(2,2-dimethylpropane);2-methylpropane;oxane;oxolane;thiane 1,1-dioxide (CID 159137878) is bis(2,2-dimethylpropane);2-methylpropane;oxane;oxolane;thiane 1,1-dioxide.
What is the SMILES notation for bis(2,2-dimethylpropane);2-methylpropane;oxane;oxolane;thiane 1,1-dioxide?
The canonical SMILES for bis(2,2-dimethylpropane);2-methylpropane;oxane;oxolane;thiane 1,1-dioxide is C1CCOC1.C1CCOCC1.CC(C)(C)C.CC(C)(C)C.CC(C)C.O=S1(=O)CCCCC1.
What is the InChIKey of bis(2,2-dimethylpropane);2-methylpropane;oxane;oxolane;thiane 1,1-dioxide?
The InChIKey is KHSNIJUSVWMVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O2S.C5H10O.2C5H12.C4H8O.C4H10/c6-8(7)4-2-1-3-5-8;1-2-4-6-5-3-1;2*1-5(2,3)4;1-2-4-5-3-1;1-4(2)3/h1-5H2;1-5H2;2*1-4H3;1-4H2;4H,1-3H3.
What are the key properties of bis(2,2-dimethylpropane);2-methylpropane;oxane;oxolane;thiane 1,1-dioxide?
bis(2,2-dimethylpropane);2-methylpropane;oxane;oxolane;thiane 1,1-dioxide has a molecular weight of 494.87 g/mol, XLogP of 8.34, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2-dimethylpropane);2-methylpropane;oxane;oxolane;thiane 1,1-dioxide is sourced from PubChem (CID 159137878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).