buta-1,3-diene;ethane;N-(1-oxobutan-2-yl)methanesulfonamide;tungsten;yttrium

C11H20NO3SWY-3 — CID 160595693

IUPACbuta-1,3-diene;ethane;N-(1-oxobutan-2-yl)methanesulfonamide;tungsten;yttrium
SMILESCC.CCC([C-]=O)NS(C)(=O)=O.[H]/[C-]=C/C=[C-]/[H].[W].[Y]
InChIInChI=1S/C5H10NO3S.C4H4.C2H6.W.Y/c1-3-5(4-7)6-10(2,8)9;1-3-4-2;1-2;;/h5-6H,3H2,1-2H3;1-4H;1-2H3;;/q-1;-2;;;
InChIKeyKHXLIMMRPNWRRD-UHFFFAOYSA-N
MW519.10 g/mol
LogP1.41
Rot. Bonds5

About buta-1,3-diene;ethane;N-(1-oxobutan-2-yl)methanesulfonamide;tungsten;yttrium

buta-1,3-diene;ethane;N-(1-oxobutan-2-yl)methanesulfonamide;tungsten;yttrium (PubChem CID 160595693) has the molecular formula C11H20NO3SWY-3 and a molecular weight of 519.10 g/mol. Its IUPAC name is buta-1,3-diene;ethane;N-(1-oxobutan-2-yl)methanesulfonamide;tungsten;yttrium.

Molecular Properties

Compound Namebuta-1,3-diene;ethane;N-(1-oxobutan-2-yl)methanesulfonamide;tungsten;yttrium
PubChem CID160595693
Molecular FormulaC11H20NO3SWY-3
Molecular Weight519.10 g/mol
Exact Mass518.97
IUPAC Namebuta-1,3-diene;ethane;N-(1-oxobutan-2-yl)methanesulfonamide;tungsten;yttrium
SMILESCC.CCC([C-]=O)NS(C)(=O)=O.[H]/[C-]=C/C=[C-]/[H].[W].[Y]
InChIInChI=1S/C5H10NO3S.C4H4.C2H6.W.Y/c1-3-5(4-7)6-10(2,8)9;1-3-4-2;1-2;;/h5-6H,3H2,1-2H3;1-4H;1-2H3;;/q-1;-2;;;
InChIKeyKHXLIMMRPNWRRD-UHFFFAOYSA-N
XLogP1.41
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.10
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze buta-1,3-diene;ethane;N-(1-oxobutan-2-yl)methanesulfonamide;tungsten;yttrium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;ethane;N-(1-oxobutan-2-yl)methanesulfonamide;tungsten;yttrium?
The IUPAC name of buta-1,3-diene;ethane;N-(1-oxobutan-2-yl)methanesulfonamide;tungsten;yttrium (CID 160595693) is buta-1,3-diene;ethane;N-(1-oxobutan-2-yl)methanesulfonamide;tungsten;yttrium.
What is the SMILES notation for buta-1,3-diene;ethane;N-(1-oxobutan-2-yl)methanesulfonamide;tungsten;yttrium?
The canonical SMILES for buta-1,3-diene;ethane;N-(1-oxobutan-2-yl)methanesulfonamide;tungsten;yttrium is CC.CCC([C-]=O)NS(C)(=O)=O.[H]/[C-]=C/C=[C-]/[H].[W].[Y].
What is the InChIKey of buta-1,3-diene;ethane;N-(1-oxobutan-2-yl)methanesulfonamide;tungsten;yttrium?
The InChIKey is KHXLIMMRPNWRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10NO3S.C4H4.C2H6.W.Y/c1-3-5(4-7)6-10(2,8)9;1-3-4-2;1-2;;/h5-6H,3H2,1-2H3;1-4H;1-2H3;;/q-1;-2;;;.
What are the key properties of buta-1,3-diene;ethane;N-(1-oxobutan-2-yl)methanesulfonamide;tungsten;yttrium?
buta-1,3-diene;ethane;N-(1-oxobutan-2-yl)methanesulfonamide;tungsten;yttrium has a molecular weight of 519.10 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;ethane;N-(1-oxobutan-2-yl)methanesulfonamide;tungsten;yttrium is sourced from PubChem (CID 160595693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).