sodium;methylsulfinylmethane;propan-2-one;acetate

C7H15NaO4S — CID 161163635

IUPACsodium;methylsulfinylmethane;propan-2-one;acetate
SMILESCC(=O)[O-].CC(C)=O.CS(C)=O.[Na+]
InChIInChI=1S/C3H6O.C2H4O2.C2H6OS.Na/c1-3(2)4;1-2(3)4;1-4(2)3;/h1-2H3;1H3,(H,3,4);1-2H3;/q;;;+1/p-1
InChIKeyUQFYBEVAKMBRGU-UHFFFAOYSA-M
MW218.25 g/mol
LogP-3.65
Rot. Bonds

About sodium;methylsulfinylmethane;propan-2-one;acetate

sodium;methylsulfinylmethane;propan-2-one;acetate (PubChem CID 161163635) has the molecular formula C7H15NaO4S and a molecular weight of 218.25 g/mol. Its IUPAC name is sodium;methylsulfinylmethane;propan-2-one;acetate.

Molecular Properties

Compound Namesodium;methylsulfinylmethane;propan-2-one;acetate
PubChem CID161163635
Molecular FormulaC7H15NaO4S
Molecular Weight218.25 g/mol
Exact Mass218.06
IUPAC Namesodium;methylsulfinylmethane;propan-2-one;acetate
SMILESCC(=O)[O-].CC(C)=O.CS(C)=O.[Na+]
InChIInChI=1S/C3H6O.C2H4O2.C2H6OS.Na/c1-3(2)4;1-2(3)4;1-4(2)3;/h1-2H3;1H3,(H,3,4);1-2H3;/q;;;+1/p-1
InChIKeyUQFYBEVAKMBRGU-UHFFFAOYSA-M
XLogP-3.65
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 5-3.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

copper;methylsulfinylmethane;diacetate
CID 163906451
nonasodium;nonaacetate
CID 173443222
sodium;propan-2-one;sulfite
CID 22596868
sodium;acetate;trihydrofluoride
CID 172761892
sodium;acetate;trihydrate
CID 23665404
sodium;hydron;triacetate
CID 173121634
potassium;sodium;diacetate
CID 21470705
trisodium;acetate;carbonate
CID 169079974
sodium;alumane;acetate
CID 173418045
disodium;sulfanide;acetate
CID 173135140
tetrasodium;tetraacetate;hydrate
CID 141360802
dipotassium;hydrogen peroxide;methylsulfinylmethane;carbonate
CID 158046491

Frequently Asked Questions

What is the IUPAC name of sodium;methylsulfinylmethane;propan-2-one;acetate?
The IUPAC name of sodium;methylsulfinylmethane;propan-2-one;acetate (CID 161163635) is sodium;methylsulfinylmethane;propan-2-one;acetate.
What is the SMILES notation for sodium;methylsulfinylmethane;propan-2-one;acetate?
The canonical SMILES for sodium;methylsulfinylmethane;propan-2-one;acetate is CC(=O)[O-].CC(C)=O.CS(C)=O.[Na+].
What is the InChIKey of sodium;methylsulfinylmethane;propan-2-one;acetate?
The InChIKey is UQFYBEVAKMBRGU-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H6O.C2H4O2.C2H6OS.Na/c1-3(2)4;1-2(3)4;1-4(2)3;/h1-2H3;1H3,(H,3,4);1-2H3;/q;;;+1/p-1.
What are the key properties of sodium;methylsulfinylmethane;propan-2-one;acetate?
sodium;methylsulfinylmethane;propan-2-one;acetate has a molecular weight of 218.25 g/mol, XLogP of -3.65, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;methylsulfinylmethane;propan-2-one;acetate is sourced from PubChem (CID 161163635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).