butan-2-one;methyl-methylidene-propyl-λ4-sulfane;propan-2-one

C12H26O2S — CID 158683509

IUPACbutan-2-one;methyl-methylidene-propyl-λ4-sulfane;propan-2-one
SMILESC=S(C)CCC.CC(C)=O.CCC(C)=O
InChIInChI=1S/C5H12S.C4H8O.C3H6O/c1-4-5-6(2)3;1-3-4(2)5;1-3(2)4/h2,4-5H2,1,3H3;3H2,1-2H3;1-2H3
InChIKeyIFLALSALUSSBTJ-UHFFFAOYSA-N
MW234.40 g/mol
LogP3.31
Rot. Bonds3

About butan-2-one;methyl-methylidene-propyl-λ4-sulfane;propan-2-one

butan-2-one;methyl-methylidene-propyl-λ4-sulfane;propan-2-one (PubChem CID 158683509) has the molecular formula C12H26O2S and a molecular weight of 234.40 g/mol. Its IUPAC name is butan-2-one;methyl-methylidene-propyl-λ4-sulfane;propan-2-one.

Molecular Properties

Compound Namebutan-2-one;methyl-methylidene-propyl-λ4-sulfane;propan-2-one
PubChem CID158683509
Molecular FormulaC12H26O2S
Molecular Weight234.40 g/mol
Exact Mass234.17
IUPAC Namebutan-2-one;methyl-methylidene-propyl-λ4-sulfane;propan-2-one
SMILESC=S(C)CCC.CC(C)=O.CCC(C)=O
InChIInChI=1S/C5H12S.C4H8O.C3H6O/c1-4-5-6(2)3;1-3-4(2)5;1-3(2)4/h2,4-5H2,1,3H3;3H2,1-2H3;1-2H3
InChIKeyIFLALSALUSSBTJ-UHFFFAOYSA-N
XLogP3.31
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.40
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

butan-2-one;methane;propan-2-one
CID 159882043
butan-2-one;methane;propan-2-one
CID 157260382
bis(butan-2-one);methane
CID 160665705
butan-2-one;ethane
CID 158905935
butan-2-one;sulfurous acid
CID 19882018
butan-2-one;methanol;hydrate
CID 18949731
butan-2-one;oxotin
CID 57474512
acetylene;butan-2-one
CID 145415849
butan-2-one;ethane;propane
CID 169173049
butane-2,3-dione;butan-2-one
CID 158086231
tris(butan-2-one);tris(pentan-2-one)
CID 157203121
boric acid;butan-2-one
CID 88852757

Frequently Asked Questions

What is the IUPAC name of butan-2-one;methyl-methylidene-propyl-λ4-sulfane;propan-2-one?
The IUPAC name of butan-2-one;methyl-methylidene-propyl-λ4-sulfane;propan-2-one (CID 158683509) is butan-2-one;methyl-methylidene-propyl-λ4-sulfane;propan-2-one.
What is the SMILES notation for butan-2-one;methyl-methylidene-propyl-λ4-sulfane;propan-2-one?
The canonical SMILES for butan-2-one;methyl-methylidene-propyl-λ4-sulfane;propan-2-one is C=S(C)CCC.CC(C)=O.CCC(C)=O.
What is the InChIKey of butan-2-one;methyl-methylidene-propyl-λ4-sulfane;propan-2-one?
The InChIKey is IFLALSALUSSBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12S.C4H8O.C3H6O/c1-4-5-6(2)3;1-3-4(2)5;1-3(2)4/h2,4-5H2,1,3H3;3H2,1-2H3;1-2H3.
What are the key properties of butan-2-one;methyl-methylidene-propyl-λ4-sulfane;propan-2-one?
butan-2-one;methyl-methylidene-propyl-λ4-sulfane;propan-2-one has a molecular weight of 234.40 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-one;methyl-methylidene-propyl-λ4-sulfane;propan-2-one is sourced from PubChem (CID 158683509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).