3-[bis(methylsulfanyl)methylidene]-5-methoxy-1-(4-methylphenyl)pyrrol-2-one

C15H17NO2S2 — CID 101158662

IUPAC3-[bis(methylsulfanyl)methylidene]-5-methoxy-1-(4-methylphenyl)pyrrol-2-one
SMILESCOC1=CC(=C(SC)SC)C(=O)N1c1ccc(C)cc1
InChIInChI=1S/C15H17NO2S2/c1-10-5-7-11(8-6-10)16-13(18-2)9-12(14(16)17)15(19-3)20-4/h5-9H,1-4H3
InChIKeyFJMDNXCKOSKFKR-UHFFFAOYSA-N
MW307.44 g/mol
LogP3.77
Rot. Bonds4

About 3-[bis(methylsulfanyl)methylidene]-5-methoxy-1-(4-methylphenyl)pyrrol-2-one

3-[bis(methylsulfanyl)methylidene]-5-methoxy-1-(4-methylphenyl)pyrrol-2-one (PubChem CID 101158662) has the molecular formula C15H17NO2S2 and a molecular weight of 307.44 g/mol. Its IUPAC name is 3-[bis(methylsulfanyl)methylidene]-5-methoxy-1-(4-methylphenyl)pyrrol-2-one.

Molecular Properties

Compound Name3-[bis(methylsulfanyl)methylidene]-5-methoxy-1-(4-methylphenyl)pyrrol-2-one
PubChem CID101158662
Molecular FormulaC15H17NO2S2
Molecular Weight307.44 g/mol
Exact Mass307.07
IUPAC Name3-[bis(methylsulfanyl)methylidene]-5-methoxy-1-(4-methylphenyl)pyrrol-2-one
SMILESCOC1=CC(=C(SC)SC)C(=O)N1c1ccc(C)cc1
InChIInChI=1S/C15H17NO2S2/c1-10-5-7-11(8-6-10)16-13(18-2)9-12(14(16)17)15(19-3)20-4/h5-9H,1-4H3
InChIKeyFJMDNXCKOSKFKR-UHFFFAOYSA-N
XLogP3.77
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[bis(methylsulfanyl)methylidene]-5-methoxy-1-(4-methylphenyl)pyrrol-2-one?
The IUPAC name of 3-[bis(methylsulfanyl)methylidene]-5-methoxy-1-(4-methylphenyl)pyrrol-2-one (CID 101158662) is 3-[bis(methylsulfanyl)methylidene]-5-methoxy-1-(4-methylphenyl)pyrrol-2-one.
What is the SMILES notation for 3-[bis(methylsulfanyl)methylidene]-5-methoxy-1-(4-methylphenyl)pyrrol-2-one?
The canonical SMILES for 3-[bis(methylsulfanyl)methylidene]-5-methoxy-1-(4-methylphenyl)pyrrol-2-one is COC1=CC(=C(SC)SC)C(=O)N1c1ccc(C)cc1.
What is the InChIKey of 3-[bis(methylsulfanyl)methylidene]-5-methoxy-1-(4-methylphenyl)pyrrol-2-one?
The InChIKey is FJMDNXCKOSKFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2S2/c1-10-5-7-11(8-6-10)16-13(18-2)9-12(14(16)17)15(19-3)20-4/h5-9H,1-4H3.
What are the key properties of 3-[bis(methylsulfanyl)methylidene]-5-methoxy-1-(4-methylphenyl)pyrrol-2-one?
3-[bis(methylsulfanyl)methylidene]-5-methoxy-1-(4-methylphenyl)pyrrol-2-one has a molecular weight of 307.44 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(methylsulfanyl)methylidene]-5-methoxy-1-(4-methylphenyl)pyrrol-2-one is sourced from PubChem (CID 101158662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).