6-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-oxochromene-3-carboxylic acid

C15H14O7S — CID 170822942

IUPAC6-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-oxochromene-3-carboxylic acid
SMILESCC(=O)SCC(O)C(O)c1ccc2oc(=O)c(C(=O)O)cc2c1
InChIInChI=1S/C15H14O7S/c1-7(16)23-6-11(17)13(18)8-2-3-12-9(4-8)5-10(14(19)20)15(21)22-12/h2-5,11,13,17-18H,6H2,1H3,(H,19,20)
InChIKeyCTRHWSVOZJQUDP-UHFFFAOYSA-N
MW338.34 g/mol
LogP1.17
Rot. Bonds5

About 6-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-oxochromene-3-carboxylic acid

6-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-oxochromene-3-carboxylic acid (PubChem CID 170822942) has the molecular formula C15H14O7S and a molecular weight of 338.34 g/mol. Its IUPAC name is 6-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-oxochromene-3-carboxylic acid.

Molecular Properties

Compound Name6-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-oxochromene-3-carboxylic acid
PubChem CID170822942
Molecular FormulaC15H14O7S
Molecular Weight338.34 g/mol
Exact Mass338.05
IUPAC Name6-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-oxochromene-3-carboxylic acid
SMILESCC(=O)SCC(O)C(O)c1ccc2oc(=O)c(C(=O)O)cc2c1
InChIInChI=1S/C15H14O7S/c1-7(16)23-6-11(17)13(18)8-2-3-12-9(4-8)5-10(14(19)20)15(21)22-12/h2-5,11,13,17-18H,6H2,1H3,(H,19,20)
InChIKeyCTRHWSVOZJQUDP-UHFFFAOYSA-N
XLogP1.17
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.34
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-2-oxochromene-3-carboxylic acid
CID 171865061
5-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-fluorobenzoic acid
CID 170822194
4-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-fluorobenzoic acid
CID 170822207
S-[2,3-dihydroxy-3-(4-oxochromen-6-yl)propyl] ethanethioate
CID 170822664
S-[3-(3,4-dimethylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821482
S-[3-(4-aminophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821430
2-[4-(3-acetylsulfanyl-1,2-dihydroxypropyl)phenyl]acetic acid
CID 170822237
S-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821454
2-oxochromene-3,6-dicarboxylic acid
CID 22966
S-[3-(3-fluoro-4-methylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821477
S-[3-(4-amino-3-methylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821657
2-(3-acetylsulfanyl-1,2-dihydroxypropyl)-5-aminobenzoic acid
CID 170822400

Frequently Asked Questions

What is the IUPAC name of 6-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-oxochromene-3-carboxylic acid?
The IUPAC name of 6-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-oxochromene-3-carboxylic acid (CID 170822942) is 6-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-oxochromene-3-carboxylic acid.
What is the SMILES notation for 6-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-oxochromene-3-carboxylic acid?
The canonical SMILES for 6-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-oxochromene-3-carboxylic acid is CC(=O)SCC(O)C(O)c1ccc2oc(=O)c(C(=O)O)cc2c1.
What is the InChIKey of 6-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-oxochromene-3-carboxylic acid?
The InChIKey is CTRHWSVOZJQUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O7S/c1-7(16)23-6-11(17)13(18)8-2-3-12-9(4-8)5-10(14(19)20)15(21)22-12/h2-5,11,13,17-18H,6H2,1H3,(H,19,20).
What are the key properties of 6-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-oxochromene-3-carboxylic acid?
6-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-oxochromene-3-carboxylic acid has a molecular weight of 338.34 g/mol, XLogP of 1.17, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-oxochromene-3-carboxylic acid is sourced from PubChem (CID 170822942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).