(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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Related Compounds

2-(2-Hydroxyethylsulfanyl)-3-methyl-1,4-naphthoquinone
CID 2876
2-[(2-Oxo-2-phenylethyl)sulfanyl]acetic acid
CID 290218
2,3-Bis(2-hydroxyethylsulfanyl)-(1,4)naphthoquinone
CID 262093
2,3-Bis(methylthio)-1,4-naphthalenedione
CID 351827
2-((2-Methoxyethyl)thio)-3-methylnaphthalene-1,4-dione
CID 9903359
7C-Aglycone
CID 20348793
2-(2-Hydroxyethylsulfanyl)naphthalene-1,4-dione
CID 288087
2-Ethylsulfanylnaphthalene-1,4-dione
CID 241362
3-[(1,4-Dioxo-1,4-dihydronaphthalen-2-yl)sulfanyl]propanoic acid
CID 320851
Acetic acid, [(1,4-dihydro-1,4-dioxo-2-naphthalenyl)thio]-
CID 5279656
3-(3-Chloro-1,4-dihydronaphthalen-2-yl)-2-methylacrylic acid
CID 25235426
2-Decylsulfanylnaphthalene-1,4-dione
CID 71654397

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).