2,2-dimethyl-1,3-dioxetane;2,2-dimethyl-1,3-dithietane;bis(2,2-dimethylpropane);propan-2-one

C21H46O3S2 — CID 158605090

IUPAC2,2-dimethyl-1,3-dioxetane;2,2-dimethyl-1,3-dithietane;bis(2,2-dimethylpropane);propan-2-one
SMILESCC(C)(C)C.CC(C)(C)C.CC(C)=O.CC1(C)OCO1.CC1(C)SCS1
InChIInChI=1S/2C5H12.C4H8O2.C4H8S2.C3H6O/c2*1-5(2,3)4;2*1-4(2)5-3-6-4;1-3(2)4/h2*1-4H3;2*3H2,1-2H3;1-2H3
InChIKeyHWCSMMWHCRQBFQ-UHFFFAOYSA-N
MW410.73 g/mol
LogP7.59
Rot. Bonds

About 2,2-dimethyl-1,3-dioxetane;2,2-dimethyl-1,3-dithietane;bis(2,2-dimethylpropane);propan-2-one

2,2-dimethyl-1,3-dioxetane;2,2-dimethyl-1,3-dithietane;bis(2,2-dimethylpropane);propan-2-one (PubChem CID 158605090) has the molecular formula C21H46O3S2 and a molecular weight of 410.73 g/mol. Its IUPAC name is 2,2-dimethyl-1,3-dioxetane;2,2-dimethyl-1,3-dithietane;bis(2,2-dimethylpropane);propan-2-one.

Molecular Properties

Compound Name2,2-dimethyl-1,3-dioxetane;2,2-dimethyl-1,3-dithietane;bis(2,2-dimethylpropane);propan-2-one
PubChem CID158605090
Molecular FormulaC21H46O3S2
Molecular Weight410.73 g/mol
Exact Mass410.29
IUPAC Name2,2-dimethyl-1,3-dioxetane;2,2-dimethyl-1,3-dithietane;bis(2,2-dimethylpropane);propan-2-one
SMILESCC(C)(C)C.CC(C)(C)C.CC(C)=O.CC1(C)OCO1.CC1(C)SCS1
InChIInChI=1S/2C5H12.C4H8O2.C4H8S2.C3H6O/c2*1-5(2,3)4;2*1-4(2)5-3-6-4;1-3(2)4/h2*1-4H3;2*3H2,1-2H3;1-2H3
InChIKeyHWCSMMWHCRQBFQ-UHFFFAOYSA-N
XLogP7.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.73
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2,2-dimethyl-1,3-dioxetane;2,2-dimethyl-1,3-dithietane;bis(2,2-dimethylpropane);propan-2-one 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

dithiirane;propan-2-one
CID 91573911
nickel;tris(propan-2-one)
CID 175333114
2-methylthiirane-2-carboxylic acid
CID 55300464
1-[2-[tert-butyl(dimethyl)silyl]-1,3-dithian-2-yl]propan-2-one
CID 44556853
2-[(4R,5S)-5-(hydroxymethyl)-4,5-dimethyl-1,3-dioxolan-4-yl]propan-2-ol
CID 14110391
2-methylpropan-2-ol;propan-2-one;hydrate
CID 86602953
1-(7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonan-2-yl)-3,3-dimethylbutan-1-one
CID 90537326
2,2-bis(2,2-dimethyl-1,3-dioxolan-4-yl)propanoic acid
CID 69412912
2-chloro-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-methylpropanoic acid
CID 175078711
carbonyl dichloride;propan-2-one
CID 161102507
1,4-dioxane;propan-2-one
CID 22407776
3-amino-3-methylbutan-2-one
CID 4913006

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1,3-dioxetane;2,2-dimethyl-1,3-dithietane;bis(2,2-dimethylpropane);propan-2-one?
The IUPAC name of 2,2-dimethyl-1,3-dioxetane;2,2-dimethyl-1,3-dithietane;bis(2,2-dimethylpropane);propan-2-one (CID 158605090) is 2,2-dimethyl-1,3-dioxetane;2,2-dimethyl-1,3-dithietane;bis(2,2-dimethylpropane);propan-2-one.
What is the SMILES notation for 2,2-dimethyl-1,3-dioxetane;2,2-dimethyl-1,3-dithietane;bis(2,2-dimethylpropane);propan-2-one?
The canonical SMILES for 2,2-dimethyl-1,3-dioxetane;2,2-dimethyl-1,3-dithietane;bis(2,2-dimethylpropane);propan-2-one is CC(C)(C)C.CC(C)(C)C.CC(C)=O.CC1(C)OCO1.CC1(C)SCS1.
What is the InChIKey of 2,2-dimethyl-1,3-dioxetane;2,2-dimethyl-1,3-dithietane;bis(2,2-dimethylpropane);propan-2-one?
The InChIKey is HWCSMMWHCRQBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H12.C4H8O2.C4H8S2.C3H6O/c2*1-5(2,3)4;2*1-4(2)5-3-6-4;1-3(2)4/h2*1-4H3;2*3H2,1-2H3;1-2H3.
What are the key properties of 2,2-dimethyl-1,3-dioxetane;2,2-dimethyl-1,3-dithietane;bis(2,2-dimethylpropane);propan-2-one?
2,2-dimethyl-1,3-dioxetane;2,2-dimethyl-1,3-dithietane;bis(2,2-dimethylpropane);propan-2-one has a molecular weight of 410.73 g/mol, XLogP of 7.59, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1,3-dioxetane;2,2-dimethyl-1,3-dithietane;bis(2,2-dimethylpropane);propan-2-one is sourced from PubChem (CID 158605090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).