4-(2-methoxy-5-methyl-4-sulfanylanilino)-3-methylpent-4-en-2-one

C14H19NO2S — CID 142838622

IUPAC4-(2-methoxy-5-methyl-4-sulfanylanilino)-3-methylpent-4-en-2-one
SMILESC=C(Nc1cc(C)c(S)cc1OC)C(C)C(C)=O
InChIInChI=1S/C14H19NO2S/c1-8-6-12(13(17-5)7-14(8)18)15-10(3)9(2)11(4)16/h6-7,9,15,18H,3H2,1-2,4-5H3
InChIKeyGWEJBMWIMHZMLU-UHFFFAOYSA-N
MW265.38 g/mol
LogP3.44
Rot. Bonds5

About 4-(2-methoxy-5-methyl-4-sulfanylanilino)-3-methylpent-4-en-2-one

4-(2-methoxy-5-methyl-4-sulfanylanilino)-3-methylpent-4-en-2-one (PubChem CID 142838622) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is 4-(2-methoxy-5-methyl-4-sulfanylanilino)-3-methylpent-4-en-2-one.

Molecular Properties

Compound Name4-(2-methoxy-5-methyl-4-sulfanylanilino)-3-methylpent-4-en-2-one
PubChem CID142838622
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Name4-(2-methoxy-5-methyl-4-sulfanylanilino)-3-methylpent-4-en-2-one
SMILESC=C(Nc1cc(C)c(S)cc1OC)C(C)C(C)=O
InChIInChI=1S/C14H19NO2S/c1-8-6-12(13(17-5)7-14(8)18)15-10(3)9(2)11(4)16/h6-7,9,15,18H,3H2,1-2,4-5H3
InChIKeyGWEJBMWIMHZMLU-UHFFFAOYSA-N
XLogP3.44
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxy-5-methyl-4-sulfanylanilino)-3-methylpent-4-en-2-one?
The IUPAC name of 4-(2-methoxy-5-methyl-4-sulfanylanilino)-3-methylpent-4-en-2-one (CID 142838622) is 4-(2-methoxy-5-methyl-4-sulfanylanilino)-3-methylpent-4-en-2-one.
What is the SMILES notation for 4-(2-methoxy-5-methyl-4-sulfanylanilino)-3-methylpent-4-en-2-one?
The canonical SMILES for 4-(2-methoxy-5-methyl-4-sulfanylanilino)-3-methylpent-4-en-2-one is C=C(Nc1cc(C)c(S)cc1OC)C(C)C(C)=O.
What is the InChIKey of 4-(2-methoxy-5-methyl-4-sulfanylanilino)-3-methylpent-4-en-2-one?
The InChIKey is GWEJBMWIMHZMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-8-6-12(13(17-5)7-14(8)18)15-10(3)9(2)11(4)16/h6-7,9,15,18H,3H2,1-2,4-5H3.
What are the key properties of 4-(2-methoxy-5-methyl-4-sulfanylanilino)-3-methylpent-4-en-2-one?
4-(2-methoxy-5-methyl-4-sulfanylanilino)-3-methylpent-4-en-2-one has a molecular weight of 265.38 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxy-5-methyl-4-sulfanylanilino)-3-methylpent-4-en-2-one is sourced from PubChem (CID 142838622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).