but-3-en-2-one;dimethyl-methylidene-oxo-λ6-sulfane

C7H14O2S — CID 159903560

IUPACbut-3-en-2-one;dimethyl-methylidene-oxo-λ6-sulfane
SMILESC=CC(C)=O.C=S(C)(C)=O
InChIInChI=1S/C4H6O.C3H8OS/c1-3-4(2)5;1-5(2,3)4/h3H,1H2,2H3;1H2,2-3H3
InChIKeyNWGSGASRMCAHID-UHFFFAOYSA-N
MW162.25 g/mol
LogP0.72
Rot. Bonds1

About but-3-en-2-one;dimethyl-methylidene-oxo-λ6-sulfane

but-3-en-2-one;dimethyl-methylidene-oxo-λ6-sulfane (PubChem CID 159903560) has the molecular formula C7H14O2S and a molecular weight of 162.25 g/mol. Its IUPAC name is but-3-en-2-one;dimethyl-methylidene-oxo-λ6-sulfane.

Molecular Properties

Compound Namebut-3-en-2-one;dimethyl-methylidene-oxo-λ6-sulfane
PubChem CID159903560
Molecular FormulaC7H14O2S
Molecular Weight162.25 g/mol
Exact Mass162.07
IUPAC Namebut-3-en-2-one;dimethyl-methylidene-oxo-λ6-sulfane
SMILESC=CC(C)=O.C=S(C)(C)=O
InChIInChI=1S/C4H6O.C3H8OS/c1-3-4(2)5;1-5(2,3)4/h3H,1H2,2H3;1H2,2-3H3
InChIKeyNWGSGASRMCAHID-UHFFFAOYSA-N
XLogP0.72
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.25
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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but-3-en-2-one;3-methylbut-3-en-2-one;prop-1-ene
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Frequently Asked Questions

What is the IUPAC name of but-3-en-2-one;dimethyl-methylidene-oxo-λ6-sulfane?
The IUPAC name of but-3-en-2-one;dimethyl-methylidene-oxo-λ6-sulfane (CID 159903560) is but-3-en-2-one;dimethyl-methylidene-oxo-λ6-sulfane.
What is the SMILES notation for but-3-en-2-one;dimethyl-methylidene-oxo-λ6-sulfane?
The canonical SMILES for but-3-en-2-one;dimethyl-methylidene-oxo-λ6-sulfane is C=CC(C)=O.C=S(C)(C)=O.
What is the InChIKey of but-3-en-2-one;dimethyl-methylidene-oxo-λ6-sulfane?
The InChIKey is NWGSGASRMCAHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O.C3H8OS/c1-3-4(2)5;1-5(2,3)4/h3H,1H2,2H3;1H2,2-3H3.
What are the key properties of but-3-en-2-one;dimethyl-methylidene-oxo-λ6-sulfane?
but-3-en-2-one;dimethyl-methylidene-oxo-λ6-sulfane has a molecular weight of 162.25 g/mol, XLogP of 0.72, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-en-2-one;dimethyl-methylidene-oxo-λ6-sulfane is sourced from PubChem (CID 159903560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).