2-[bis(methylsulfanyl)methylidene]-1-(4-methylphenyl)butane-1,3-dione

C14H16O2S2 — CID 821651

IUPAC2-[bis(methylsulfanyl)methylidene]-1-(4-methylphenyl)butane-1,3-dione
SMILESCSC(SC)=C(C(C)=O)C(=O)c1ccc(C)cc1
InChIInChI=1S/C14H16O2S2/c1-9-5-7-11(8-6-9)13(16)12(10(2)15)14(17-3)18-4/h5-8H,1-4H3
InChIKeyNCGWTBFHVUMLPM-UHFFFAOYSA-N
MW280.41 g/mol
LogP3.70
Rot. Bonds5

About 2-[bis(methylsulfanyl)methylidene]-1-(4-methylphenyl)butane-1,3-dione

2-[bis(methylsulfanyl)methylidene]-1-(4-methylphenyl)butane-1,3-dione (PubChem CID 821651) has the molecular formula C14H16O2S2 and a molecular weight of 280.41 g/mol. Its IUPAC name is 2-[bis(methylsulfanyl)methylidene]-1-(4-methylphenyl)butane-1,3-dione.

Molecular Properties

Compound Name2-[bis(methylsulfanyl)methylidene]-1-(4-methylphenyl)butane-1,3-dione
PubChem CID821651
Molecular FormulaC14H16O2S2
Molecular Weight280.41 g/mol
Exact Mass280.06
IUPAC Name2-[bis(methylsulfanyl)methylidene]-1-(4-methylphenyl)butane-1,3-dione
SMILESCSC(SC)=C(C(C)=O)C(=O)c1ccc(C)cc1
InChIInChI=1S/C14H16O2S2/c1-9-5-7-11(8-6-9)13(16)12(10(2)15)14(17-3)18-4/h5-8H,1-4H3
InChIKeyNCGWTBFHVUMLPM-UHFFFAOYSA-N
XLogP3.70
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(methylsulfanyl)methylidene]-1-(4-methylphenyl)butane-1,3-dione?
The IUPAC name of 2-[bis(methylsulfanyl)methylidene]-1-(4-methylphenyl)butane-1,3-dione (CID 821651) is 2-[bis(methylsulfanyl)methylidene]-1-(4-methylphenyl)butane-1,3-dione.
What is the SMILES notation for 2-[bis(methylsulfanyl)methylidene]-1-(4-methylphenyl)butane-1,3-dione?
The canonical SMILES for 2-[bis(methylsulfanyl)methylidene]-1-(4-methylphenyl)butane-1,3-dione is CSC(SC)=C(C(C)=O)C(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[bis(methylsulfanyl)methylidene]-1-(4-methylphenyl)butane-1,3-dione?
The InChIKey is NCGWTBFHVUMLPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2S2/c1-9-5-7-11(8-6-9)13(16)12(10(2)15)14(17-3)18-4/h5-8H,1-4H3.
What are the key properties of 2-[bis(methylsulfanyl)methylidene]-1-(4-methylphenyl)butane-1,3-dione?
2-[bis(methylsulfanyl)methylidene]-1-(4-methylphenyl)butane-1,3-dione has a molecular weight of 280.41 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(methylsulfanyl)methylidene]-1-(4-methylphenyl)butane-1,3-dione is sourced from PubChem (CID 821651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).