1-tert-butyl-6-phenoxy-1H-isothiochromene-4-carboxylic acid

C20H20O3S — CID 11002322

IUPAC1-tert-butyl-6-phenoxy-1H-isothiochromene-4-carboxylic acid
SMILESCC(C)(C)C1SC=C(C(=O)O)c2cc(Oc3ccccc3)ccc21
InChIInChI=1S/C20H20O3S/c1-20(2,3)18-15-10-9-14(23-13-7-5-4-6-8-13)11-16(15)17(12-24-18)19(21)22/h4-12,18H,1-3H3,(H,21,22)
InChIKeyYRDKRFHCHWMOLG-UHFFFAOYSA-N
MW340.44 g/mol
LogP5.74
Rot. Bonds3

About 1-tert-butyl-6-phenoxy-1H-isothiochromene-4-carboxylic acid

1-tert-butyl-6-phenoxy-1H-isothiochromene-4-carboxylic acid (PubChem CID 11002322) has the molecular formula C20H20O3S and a molecular weight of 340.44 g/mol. Its IUPAC name is 1-tert-butyl-6-phenoxy-1H-isothiochromene-4-carboxylic acid.

Molecular Properties

Compound Name1-tert-butyl-6-phenoxy-1H-isothiochromene-4-carboxylic acid
PubChem CID11002322
Molecular FormulaC20H20O3S
Molecular Weight340.44 g/mol
Exact Mass340.11
IUPAC Name1-tert-butyl-6-phenoxy-1H-isothiochromene-4-carboxylic acid
SMILESCC(C)(C)C1SC=C(C(=O)O)c2cc(Oc3ccccc3)ccc21
InChIInChI=1S/C20H20O3S/c1-20(2,3)18-15-10-9-14(23-13-7-5-4-6-8-13)11-16(15)17(12-24-18)19(21)22/h4-12,18H,1-3H3,(H,21,22)
InChIKeyYRDKRFHCHWMOLG-UHFFFAOYSA-N
XLogP5.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.44
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 10426260
3-naphthalen-2-yloxybenzoic acid
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4-phenoxybenzoic acid;hydrochloride
CID 70385625
phenoxybenzene;propane-2,2-diol
CID 174556232
1-[2-hydroxy-4-(4-phenoxyphenoxy)phenyl]ethanone
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CID 175370851
biphenylene-2,6-dicarboxylic acid;phenoxybenzene;hydrochloride
CID 70598821
2-methylsulfanyl-2-(3-phenoxyphenyl)propanoic acid
CID 12917672
3-[4-[1,3-dioxo-2-(2-phenylphenyl)isoindol-5-yl]oxyphenoxy]benzoic acid
CID 126478004
4-[2-[3-(4-methoxyphenoxy)phenyl]ethenyl]benzoic acid
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CID 144993710

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-6-phenoxy-1H-isothiochromene-4-carboxylic acid?
The IUPAC name of 1-tert-butyl-6-phenoxy-1H-isothiochromene-4-carboxylic acid (CID 11002322) is 1-tert-butyl-6-phenoxy-1H-isothiochromene-4-carboxylic acid.
What is the SMILES notation for 1-tert-butyl-6-phenoxy-1H-isothiochromene-4-carboxylic acid?
The canonical SMILES for 1-tert-butyl-6-phenoxy-1H-isothiochromene-4-carboxylic acid is CC(C)(C)C1SC=C(C(=O)O)c2cc(Oc3ccccc3)ccc21.
What is the InChIKey of 1-tert-butyl-6-phenoxy-1H-isothiochromene-4-carboxylic acid?
The InChIKey is YRDKRFHCHWMOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O3S/c1-20(2,3)18-15-10-9-14(23-13-7-5-4-6-8-13)11-16(15)17(12-24-18)19(21)22/h4-12,18H,1-3H3,(H,21,22).
What are the key properties of 1-tert-butyl-6-phenoxy-1H-isothiochromene-4-carboxylic acid?
1-tert-butyl-6-phenoxy-1H-isothiochromene-4-carboxylic acid has a molecular weight of 340.44 g/mol, XLogP of 5.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-6-phenoxy-1H-isothiochromene-4-carboxylic acid is sourced from PubChem (CID 11002322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).