bis(3-methylbutan-2-one);bis(2-methylsulfonylpropane)

C18H40O6S2 — CID 158863389

IUPACbis(3-methylbutan-2-one);bis(2-methylsulfonylpropane)
SMILESCC(=O)C(C)C.CC(=O)C(C)C.CC(C)S(C)(=O)=O.CC(C)S(C)(=O)=O
InChIInChI=1S/2C5H10O.2C4H10O2S/c2*1-4(2)5(3)6;2*1-4(2)7(3,5)6/h2*4H,1-3H3;2*4H,1-3H3
InChIKeyJAXRLCCRRNXNKW-UHFFFAOYSA-N
MW416.65 g/mol
LogP3.34
Rot. Bonds4

About bis(3-methylbutan-2-one);bis(2-methylsulfonylpropane)

bis(3-methylbutan-2-one);bis(2-methylsulfonylpropane) (PubChem CID 158863389) has the molecular formula C18H40O6S2 and a molecular weight of 416.65 g/mol. Its IUPAC name is bis(3-methylbutan-2-one);bis(2-methylsulfonylpropane).

Molecular Properties

Compound Namebis(3-methylbutan-2-one);bis(2-methylsulfonylpropane)
PubChem CID158863389
Molecular FormulaC18H40O6S2
Molecular Weight416.65 g/mol
Exact Mass416.23
IUPAC Namebis(3-methylbutan-2-one);bis(2-methylsulfonylpropane)
SMILESCC(=O)C(C)C.CC(=O)C(C)C.CC(C)S(C)(=O)=O.CC(C)S(C)(=O)=O
InChIInChI=1S/2C5H10O.2C4H10O2S/c2*1-4(2)5(3)6;2*1-4(2)7(3,5)6/h2*4H,1-3H3;2*4H,1-3H3
InChIKeyJAXRLCCRRNXNKW-UHFFFAOYSA-N
XLogP3.34
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.65
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of bis(3-methylbutan-2-one);bis(2-methylsulfonylpropane)?
The IUPAC name of bis(3-methylbutan-2-one);bis(2-methylsulfonylpropane) (CID 158863389) is bis(3-methylbutan-2-one);bis(2-methylsulfonylpropane).
What is the SMILES notation for bis(3-methylbutan-2-one);bis(2-methylsulfonylpropane)?
The canonical SMILES for bis(3-methylbutan-2-one);bis(2-methylsulfonylpropane) is CC(=O)C(C)C.CC(=O)C(C)C.CC(C)S(C)(=O)=O.CC(C)S(C)(=O)=O.
What is the InChIKey of bis(3-methylbutan-2-one);bis(2-methylsulfonylpropane)?
The InChIKey is JAXRLCCRRNXNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H10O.2C4H10O2S/c2*1-4(2)5(3)6;2*1-4(2)7(3,5)6/h2*4H,1-3H3;2*4H,1-3H3.
What are the key properties of bis(3-methylbutan-2-one);bis(2-methylsulfonylpropane)?
bis(3-methylbutan-2-one);bis(2-methylsulfonylpropane) has a molecular weight of 416.65 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-methylbutan-2-one);bis(2-methylsulfonylpropane) is sourced from PubChem (CID 158863389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).