(E)-2-methyl-3-(3-methylsulfanyl-1,4-dioxonaphthalen-2-yl)prop-2-enoic acid

C15H12O4S — CID 25235469

IUPAC(E)-2-methyl-3-(3-methylsulfanyl-1,4-dioxonaphthalen-2-yl)prop-2-enoic acid
SMILESCSC1=C(/C=C(\C)C(=O)O)C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H12O4S/c1-8(15(18)19)7-11-12(16)9-5-3-4-6-10(9)13(17)14(11)20-2/h3-7H,1-2H3,(H,18,19)/b8-7+
InChIKeyRKFDRMYMLVKUQW-BQYQJAHWSA-N
MW288.32 g/mol
LogP2.71
Rot. Bonds3

About (E)-2-methyl-3-(3-methylsulfanyl-1,4-dioxonaphthalen-2-yl)prop-2-enoic acid

(E)-2-methyl-3-(3-methylsulfanyl-1,4-dioxonaphthalen-2-yl)prop-2-enoic acid (PubChem CID 25235469) has the molecular formula C15H12O4S and a molecular weight of 288.32 g/mol. Its IUPAC name is (E)-2-methyl-3-(3-methylsulfanyl-1,4-dioxonaphthalen-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-methyl-3-(3-methylsulfanyl-1,4-dioxonaphthalen-2-yl)prop-2-enoic acid
PubChem CID25235469
Molecular FormulaC15H12O4S
Molecular Weight288.32 g/mol
Exact Mass288.05
IUPAC Name(E)-2-methyl-3-(3-methylsulfanyl-1,4-dioxonaphthalen-2-yl)prop-2-enoic acid
SMILESCSC1=C(/C=C(\C)C(=O)O)C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H12O4S/c1-8(15(18)19)7-11-12(16)9-5-3-4-6-10(9)13(17)14(11)20-2/h3-7H,1-2H3,(H,18,19)/b8-7+
InChIKeyRKFDRMYMLVKUQW-BQYQJAHWSA-N
XLogP2.71
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-3-(3-methylsulfanyl-1,4-dioxonaphthalen-2-yl)prop-2-enoic acid?
The IUPAC name of (E)-2-methyl-3-(3-methylsulfanyl-1,4-dioxonaphthalen-2-yl)prop-2-enoic acid (CID 25235469) is (E)-2-methyl-3-(3-methylsulfanyl-1,4-dioxonaphthalen-2-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-methyl-3-(3-methylsulfanyl-1,4-dioxonaphthalen-2-yl)prop-2-enoic acid?
The canonical SMILES for (E)-2-methyl-3-(3-methylsulfanyl-1,4-dioxonaphthalen-2-yl)prop-2-enoic acid is CSC1=C(/C=C(\C)C(=O)O)C(=O)c2ccccc2C1=O.
What is the InChIKey of (E)-2-methyl-3-(3-methylsulfanyl-1,4-dioxonaphthalen-2-yl)prop-2-enoic acid?
The InChIKey is RKFDRMYMLVKUQW-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H12O4S/c1-8(15(18)19)7-11-12(16)9-5-3-4-6-10(9)13(17)14(11)20-2/h3-7H,1-2H3,(H,18,19)/b8-7+.
What are the key properties of (E)-2-methyl-3-(3-methylsulfanyl-1,4-dioxonaphthalen-2-yl)prop-2-enoic acid?
(E)-2-methyl-3-(3-methylsulfanyl-1,4-dioxonaphthalen-2-yl)prop-2-enoic acid has a molecular weight of 288.32 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-3-(3-methylsulfanyl-1,4-dioxonaphthalen-2-yl)prop-2-enoic acid is sourced from PubChem (CID 25235469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).