methane;methylsulfonylmethane;propan-2-one

C6H16O3S — CID 169426360

IUPACmethane;methylsulfonylmethane;propan-2-one
SMILESC.CC(C)=O.CS(C)(=O)=O
InChIInChI=1S/C3H6O.C2H6O2S.CH4/c1-3(2)4;1-5(2,3)4;/h1-2H3;1-2H3;1H4
InChIKeyJAOXPBITTJXBGM-UHFFFAOYSA-N
MW168.26 g/mol
LogP0.89
Rot. Bonds

About methane;methylsulfonylmethane;propan-2-one

methane;methylsulfonylmethane;propan-2-one (PubChem CID 169426360) has the molecular formula C6H16O3S and a molecular weight of 168.26 g/mol. Its IUPAC name is methane;methylsulfonylmethane;propan-2-one.

Molecular Properties

Compound Namemethane;methylsulfonylmethane;propan-2-one
PubChem CID169426360
Molecular FormulaC6H16O3S
Molecular Weight168.26 g/mol
Exact Mass168.08
IUPAC Namemethane;methylsulfonylmethane;propan-2-one
SMILESC.CC(C)=O.CS(C)(=O)=O
InChIInChI=1S/C3H6O.C2H6O2S.CH4/c1-3(2)4;1-5(2,3)4;/h1-2H3;1-2H3;1H4
InChIKeyJAOXPBITTJXBGM-UHFFFAOYSA-N
XLogP0.89
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.26
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methane;methylsulfonylmethane;propan-2-one?
The IUPAC name of methane;methylsulfonylmethane;propan-2-one (CID 169426360) is methane;methylsulfonylmethane;propan-2-one.
What is the SMILES notation for methane;methylsulfonylmethane;propan-2-one?
The canonical SMILES for methane;methylsulfonylmethane;propan-2-one is C.CC(C)=O.CS(C)(=O)=O.
What is the InChIKey of methane;methylsulfonylmethane;propan-2-one?
The InChIKey is JAOXPBITTJXBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O.C2H6O2S.CH4/c1-3(2)4;1-5(2,3)4;/h1-2H3;1-2H3;1H4.
What are the key properties of methane;methylsulfonylmethane;propan-2-one?
methane;methylsulfonylmethane;propan-2-one has a molecular weight of 168.26 g/mol, XLogP of 0.89, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methylsulfonylmethane;propan-2-one is sourced from PubChem (CID 169426360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).