4-(3-hydroxybutan-2-yloxy)-1,1-dioxo-2,3-dihydrothiochromene-4-carboxylic acid

C14H18O6S — CID 103377828

IUPAC4-(3-hydroxybutan-2-yloxy)-1,1-dioxo-2,3-dihydrothiochromene-4-carboxylic acid
SMILESCC(O)C(C)OC1(C(=O)O)CCS(=O)(=O)c2ccccc21
InChIInChI=1S/C14H18O6S/c1-9(15)10(2)20-14(13(16)17)7-8-21(18,19)12-6-4-3-5-11(12)14/h3-6,9-10,15H,7-8H2,1-2H3,(H,16,17)
InChIKeyMMCWFUBKAUXBOZ-UHFFFAOYSA-N
MW314.36 g/mol
LogP0.93
Rot. Bonds4

About 4-(3-hydroxybutan-2-yloxy)-1,1-dioxo-2,3-dihydrothiochromene-4-carboxylic acid

4-(3-hydroxybutan-2-yloxy)-1,1-dioxo-2,3-dihydrothiochromene-4-carboxylic acid (PubChem CID 103377828) has the molecular formula C14H18O6S and a molecular weight of 314.36 g/mol. Its IUPAC name is 4-(3-hydroxybutan-2-yloxy)-1,1-dioxo-2,3-dihydrothiochromene-4-carboxylic acid.

Molecular Properties

Compound Name4-(3-hydroxybutan-2-yloxy)-1,1-dioxo-2,3-dihydrothiochromene-4-carboxylic acid
PubChem CID103377828
Molecular FormulaC14H18O6S
Molecular Weight314.36 g/mol
Exact Mass314.08
IUPAC Name4-(3-hydroxybutan-2-yloxy)-1,1-dioxo-2,3-dihydrothiochromene-4-carboxylic acid
SMILESCC(O)C(C)OC1(C(=O)O)CCS(=O)(=O)c2ccccc21
InChIInChI=1S/C14H18O6S/c1-9(15)10(2)20-14(13(16)17)7-8-21(18,19)12-6-4-3-5-11(12)14/h3-6,9-10,15H,7-8H2,1-2H3,(H,16,17)
InChIKeyMMCWFUBKAUXBOZ-UHFFFAOYSA-N
XLogP0.93
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-(3-hydroxybutan-2-yloxy)-1,1-dioxo-2,3-dihydrothiochromene-4-carboxylic acid with MolForge

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Related Compounds

1-propan-2-yloxy-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 114991852
1-(3-hydroxybutan-2-yloxy)cycloheptane-1-carboxylic acid
CID 103377832
1-(3-hydroxybutan-2-yloxy)cyclohexane-1-carboxylic acid
CID 103377699
5-acetyloxy-2-phenyl-6,7-dihydrocyclopenta[b]pyridine-5-carboxylic acid
CID 22769045
3-[2-(1-hydroxycyclopropyl)phenyl]-2-methylpropanoic acid
CID 115112820
1-methoxy-2,3-dihydroindene-1-carboxylic acid
CID 22367227
1-(2-propan-2-ylphenyl)cyclohexane-1-carboxylic acid
CID 117368448
1-[2-(2-methylpropyl)phenyl]cyclopropane-1-carboxylic acid
CID 105425261
4-(3-hydroxybutan-2-yloxy)-1-methylpiperidine-4-carboxylic acid
CID 103377739
4-(4-bromo-1-methylpyrazol-5-yl)-1,1-dioxo-2,3-dihydrothiochromen-4-ol
CID 114637424
5-ethoxy-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid
CID 115590590
1-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 114989948

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxybutan-2-yloxy)-1,1-dioxo-2,3-dihydrothiochromene-4-carboxylic acid?
The IUPAC name of 4-(3-hydroxybutan-2-yloxy)-1,1-dioxo-2,3-dihydrothiochromene-4-carboxylic acid (CID 103377828) is 4-(3-hydroxybutan-2-yloxy)-1,1-dioxo-2,3-dihydrothiochromene-4-carboxylic acid.
What is the SMILES notation for 4-(3-hydroxybutan-2-yloxy)-1,1-dioxo-2,3-dihydrothiochromene-4-carboxylic acid?
The canonical SMILES for 4-(3-hydroxybutan-2-yloxy)-1,1-dioxo-2,3-dihydrothiochromene-4-carboxylic acid is CC(O)C(C)OC1(C(=O)O)CCS(=O)(=O)c2ccccc21.
What is the InChIKey of 4-(3-hydroxybutan-2-yloxy)-1,1-dioxo-2,3-dihydrothiochromene-4-carboxylic acid?
The InChIKey is MMCWFUBKAUXBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O6S/c1-9(15)10(2)20-14(13(16)17)7-8-21(18,19)12-6-4-3-5-11(12)14/h3-6,9-10,15H,7-8H2,1-2H3,(H,16,17).
What are the key properties of 4-(3-hydroxybutan-2-yloxy)-1,1-dioxo-2,3-dihydrothiochromene-4-carboxylic acid?
4-(3-hydroxybutan-2-yloxy)-1,1-dioxo-2,3-dihydrothiochromene-4-carboxylic acid has a molecular weight of 314.36 g/mol, XLogP of 0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxybutan-2-yloxy)-1,1-dioxo-2,3-dihydrothiochromene-4-carboxylic acid is sourced from PubChem (CID 103377828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).