butan-2-one;ethane;1-methylsulfonylethane;propane

C17H44O3S — CID 159716961

IUPACbutan-2-one;ethane;1-methylsulfonylethane;propane
SMILESCC.CC.CCC.CCC.CCC(C)=O.CCS(C)(=O)=O
InChIInChI=1S/C4H8O.C3H8O2S.2C3H8.2C2H6/c1-3-4(2)5;1-3-6(2,4)5;2*1-3-2;2*1-2/h3H2,1-2H3;3H2,1-2H3;2*3H2,1-2H3;2*1-2H3
InChIKeyMZOAQPTVGFIQCT-UHFFFAOYSA-N
MW328.60 g/mol
LogP5.92
Rot. Bonds2

About butan-2-one;ethane;1-methylsulfonylethane;propane

butan-2-one;ethane;1-methylsulfonylethane;propane (PubChem CID 159716961) has the molecular formula C17H44O3S and a molecular weight of 328.60 g/mol. Its IUPAC name is butan-2-one;ethane;1-methylsulfonylethane;propane.

Molecular Properties

Compound Namebutan-2-one;ethane;1-methylsulfonylethane;propane
PubChem CID159716961
Molecular FormulaC17H44O3S
Molecular Weight328.60 g/mol
Exact Mass328.30
IUPAC Namebutan-2-one;ethane;1-methylsulfonylethane;propane
SMILESCC.CC.CCC.CCC.CCC(C)=O.CCS(C)(=O)=O
InChIInChI=1S/C4H8O.C3H8O2S.2C3H8.2C2H6/c1-3-4(2)5;1-3-6(2,4)5;2*1-3-2;2*1-2/h3H2,1-2H3;3H2,1-2H3;2*3H2,1-2H3;2*1-2H3
InChIKeyMZOAQPTVGFIQCT-UHFFFAOYSA-N
XLogP5.92
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.60
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

butan-2-one;ethane;propane
CID 169173049
butan-2-one;ethane
CID 158905935
butan-2-one;ethane;methanamine
CID 172563476
bis(butan-2-one);methane
CID 160665705
butan-2-one;ethane;2-methylpropane
CID 145444223
butan-2-one;cyclohexane;propane
CID 90815721
butan-2-one;N,N-dimethylmethanamine;ethane
CID 159619561
butan-2-one;sulfamic acid;hydrochloride
CID 161477888
butan-2-one;methane;propan-2-one
CID 157260382
butan-2-one;oxotin
CID 57474512
butan-2-one;methane;propan-2-one
CID 159882043
butan-2-one;methanol;hydrate
CID 18949731

Frequently Asked Questions

What is the IUPAC name of butan-2-one;ethane;1-methylsulfonylethane;propane?
The IUPAC name of butan-2-one;ethane;1-methylsulfonylethane;propane (CID 159716961) is butan-2-one;ethane;1-methylsulfonylethane;propane.
What is the SMILES notation for butan-2-one;ethane;1-methylsulfonylethane;propane?
The canonical SMILES for butan-2-one;ethane;1-methylsulfonylethane;propane is CC.CC.CCC.CCC.CCC(C)=O.CCS(C)(=O)=O.
What is the InChIKey of butan-2-one;ethane;1-methylsulfonylethane;propane?
The InChIKey is MZOAQPTVGFIQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O.C3H8O2S.2C3H8.2C2H6/c1-3-4(2)5;1-3-6(2,4)5;2*1-3-2;2*1-2/h3H2,1-2H3;3H2,1-2H3;2*3H2,1-2H3;2*1-2H3.
What are the key properties of butan-2-one;ethane;1-methylsulfonylethane;propane?
butan-2-one;ethane;1-methylsulfonylethane;propane has a molecular weight of 328.60 g/mol, XLogP of 5.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-one;ethane;1-methylsulfonylethane;propane is sourced from PubChem (CID 159716961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).