methyl 2-[(3-butoxyphenyl)methylidene]-4-methylsulfanyl-3-oxobutanoate

C17H22O4S — CID 54403437

IUPACmethyl 2-[(3-butoxyphenyl)methylidene]-4-methylsulfanyl-3-oxobutanoate
SMILESCCCCOc1cccc(C=C(C(=O)CSC)C(=O)OC)c1
InChIInChI=1S/C17H22O4S/c1-4-5-9-21-14-8-6-7-13(10-14)11-15(17(19)20-2)16(18)12-22-3/h6-8,10-11H,4-5,9,12H2,1-3H3
InChIKeyVPAUHALFANRAJN-UHFFFAOYSA-N
MW322.43 g/mol
LogP3.35
Rot. Bonds9

About methyl 2-[(3-butoxyphenyl)methylidene]-4-methylsulfanyl-3-oxobutanoate

methyl 2-[(3-butoxyphenyl)methylidene]-4-methylsulfanyl-3-oxobutanoate (PubChem CID 54403437) has the molecular formula C17H22O4S and a molecular weight of 322.43 g/mol. Its IUPAC name is methyl 2-[(3-butoxyphenyl)methylidene]-4-methylsulfanyl-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-[(3-butoxyphenyl)methylidene]-4-methylsulfanyl-3-oxobutanoate
PubChem CID54403437
Molecular FormulaC17H22O4S
Molecular Weight322.43 g/mol
Exact Mass322.12
IUPAC Namemethyl 2-[(3-butoxyphenyl)methylidene]-4-methylsulfanyl-3-oxobutanoate
SMILESCCCCOc1cccc(C=C(C(=O)CSC)C(=O)OC)c1
InChIInChI=1S/C17H22O4S/c1-4-5-9-21-14-8-6-7-13(10-14)11-15(17(19)20-2)16(18)12-22-3/h6-8,10-11H,4-5,9,12H2,1-3H3
InChIKeyVPAUHALFANRAJN-UHFFFAOYSA-N
XLogP3.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 methyl 2-[(3-butoxyphenyl)methylidene]-4-methylsulfanyl-3-oxobutanoate?
The IUPAC name of methyl 2-[(3-butoxyphenyl)methylidene]-4-methylsulfanyl-3-oxobutanoate (CID 54403437) is methyl 2-[(3-butoxyphenyl)methylidene]-4-methylsulfanyl-3-oxobutanoate.
What is the SMILES notation for methyl 2-[(3-butoxyphenyl)methylidene]-4-methylsulfanyl-3-oxobutanoate?
The canonical SMILES for methyl 2-[(3-butoxyphenyl)methylidene]-4-methylsulfanyl-3-oxobutanoate is CCCCOc1cccc(C=C(C(=O)CSC)C(=O)OC)c1.
What is the InChIKey of methyl 2-[(3-butoxyphenyl)methylidene]-4-methylsulfanyl-3-oxobutanoate?
The InChIKey is VPAUHALFANRAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O4S/c1-4-5-9-21-14-8-6-7-13(10-14)11-15(17(19)20-2)16(18)12-22-3/h6-8,10-11H,4-5,9,12H2,1-3H3.
What are the key properties of methyl 2-[(3-butoxyphenyl)methylidene]-4-methylsulfanyl-3-oxobutanoate?
methyl 2-[(3-butoxyphenyl)methylidene]-4-methylsulfanyl-3-oxobutanoate has a molecular weight of 322.43 g/mol, XLogP of 3.35, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-butoxyphenyl)methylidene]-4-methylsulfanyl-3-oxobutanoate is sourced from PubChem (CID 54403437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).