4-[(3S)-6-methyl-4-oxo-2,3-dihydrothiochromen-3-yl]-2,4-dioxobutanoic acid

C14H12O5S — CID 125486487

IUPAC4-[(3S)-6-methyl-4-oxo-2,3-dihydrothiochromen-3-yl]-2,4-dioxobutanoic acid
SMILESCc1ccc2c(c1)C(=O)[C@H](C(=O)CC(=O)C(=O)O)CS2
InChIInChI=1S/C14H12O5S/c1-7-2-3-12-8(4-7)13(17)9(6-20-12)10(15)5-11(16)14(18)19/h2-4,9H,5-6H2,1H3,(H,18,19)/t9-/m0/s1
InChIKeyBYUAUXKMKLLEGV-VIFPVBQESA-N
MW292.31 g/mol
LogP1.51
Rot. Bonds4

About 4-[(3S)-6-methyl-4-oxo-2,3-dihydrothiochromen-3-yl]-2,4-dioxobutanoic acid

4-[(3S)-6-methyl-4-oxo-2,3-dihydrothiochromen-3-yl]-2,4-dioxobutanoic acid (PubChem CID 125486487) has the molecular formula C14H12O5S and a molecular weight of 292.31 g/mol. Its IUPAC name is 4-[(3S)-6-methyl-4-oxo-2,3-dihydrothiochromen-3-yl]-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-[(3S)-6-methyl-4-oxo-2,3-dihydrothiochromen-3-yl]-2,4-dioxobutanoic acid
PubChem CID125486487
Molecular FormulaC14H12O5S
Molecular Weight292.31 g/mol
Exact Mass292.04
IUPAC Name4-[(3S)-6-methyl-4-oxo-2,3-dihydrothiochromen-3-yl]-2,4-dioxobutanoic acid
SMILESCc1ccc2c(c1)C(=O)[C@H](C(=O)CC(=O)C(=O)O)CS2
InChIInChI=1S/C14H12O5S/c1-7-2-3-12-8(4-7)13(17)9(6-20-12)10(15)5-11(16)14(18)19/h2-4,9H,5-6H2,1H3,(H,18,19)/t9-/m0/s1
InChIKeyBYUAUXKMKLLEGV-VIFPVBQESA-N
XLogP1.51
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-amino-6-methyl-2,3-dihydrothiochromen-4-one
CID 5180146
methyl (3R)-6-chloro-4-oxo-2,3-dihydrothiochromene-3-carboxylate
CID 95561645
methane;5-methyl-1-benzothiophen-3-one;methyl 4-hydroxy-6-methyl-3,4-dihydro-2H-thiochromene-3-carboxylate;methyl 6-methyl-4-oxo-2,3-dihydrothiochromene-3-carboxylate;bis(methyl 6-methyl-2H-thiochromene-3-carboxylate);6-methyl-2H-thiochromene-3-carboxylic acid;1,4-xylene
CID 158336393
3,7-dimethyl-3,4-dihydro-2H-1,4-benzothiazepin-5-one
CID 58484402
N-[(3S)-6-methyl-4-oxo-2,3-dihydrothiochromen-3-yl]-3-(trifluoromethyl)benzamide
CID 1489343
9-methyl-4-oxo-1,5-dihydrothiochromeno[4,3-b]pyridine-2-carboxylic acid
CID 12677802
(1aS,7aS)-5-methyl-7-oxo-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylic acid
CID 98468909
3-(hydroxymethylidene)-6-methylthiochromen-4-one
CID 70352626
N-(7-methyl-3,4-dihydro-2H-thiochromen-3-yl)acetamide
CID 177260530
1-[(3S,3aR)-8-methyl-3-(4-methylphenyl)sulfanyl-3a,4-dihydro-3H-thiochromeno[4,3-c]pyrazol-2-yl]ethanone
CID 141238880
3,7-dimethyl-4-oxo-2H-thiochromene-3-carboxylic acid
CID 59148549
3-hydroxyimino-6-methylthiochromen-4-one
CID 71396002

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-6-methyl-4-oxo-2,3-dihydrothiochromen-3-yl]-2,4-dioxobutanoic acid?
The IUPAC name of 4-[(3S)-6-methyl-4-oxo-2,3-dihydrothiochromen-3-yl]-2,4-dioxobutanoic acid (CID 125486487) is 4-[(3S)-6-methyl-4-oxo-2,3-dihydrothiochromen-3-yl]-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-[(3S)-6-methyl-4-oxo-2,3-dihydrothiochromen-3-yl]-2,4-dioxobutanoic acid?
The canonical SMILES for 4-[(3S)-6-methyl-4-oxo-2,3-dihydrothiochromen-3-yl]-2,4-dioxobutanoic acid is Cc1ccc2c(c1)C(=O)[C@H](C(=O)CC(=O)C(=O)O)CS2.
What is the InChIKey of 4-[(3S)-6-methyl-4-oxo-2,3-dihydrothiochromen-3-yl]-2,4-dioxobutanoic acid?
The InChIKey is BYUAUXKMKLLEGV-VIFPVBQESA-N. The full InChI is InChI=1S/C14H12O5S/c1-7-2-3-12-8(4-7)13(17)9(6-20-12)10(15)5-11(16)14(18)19/h2-4,9H,5-6H2,1H3,(H,18,19)/t9-/m0/s1.
What are the key properties of 4-[(3S)-6-methyl-4-oxo-2,3-dihydrothiochromen-3-yl]-2,4-dioxobutanoic acid?
4-[(3S)-6-methyl-4-oxo-2,3-dihydrothiochromen-3-yl]-2,4-dioxobutanoic acid has a molecular weight of 292.31 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-6-methyl-4-oxo-2,3-dihydrothiochromen-3-yl]-2,4-dioxobutanoic acid is sourced from PubChem (CID 125486487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).