(4-hydroxy-2-oxochromen-3-yl)-methyl-(2-oxo-2-propan-2-yloxyethyl)sulfanium

C15H17O5S+ — CID 139713404

IUPAC(4-hydroxy-2-oxochromen-3-yl)-methyl-(2-oxo-2-propan-2-yloxyethyl)sulfanium
SMILESCC(C)OC(=O)C[S+](C)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C15H16O5S/c1-9(2)19-12(16)8-21(3)14-13(17)10-6-4-5-7-11(10)20-15(14)18/h4-7,9H,8H2,1-3H3/p+1
InChIKeyLQFPNLZSIAZZNQ-UHFFFAOYSA-O
MW309.36 g/mol
LogP2.06
Rot. Bonds4

About (4-hydroxy-2-oxochromen-3-yl)-methyl-(2-oxo-2-propan-2-yloxyethyl)sulfanium

(4-hydroxy-2-oxochromen-3-yl)-methyl-(2-oxo-2-propan-2-yloxyethyl)sulfanium (PubChem CID 139713404) has the molecular formula C15H17O5S+ and a molecular weight of 309.36 g/mol. Its IUPAC name is (4-hydroxy-2-oxochromen-3-yl)-methyl-(2-oxo-2-propan-2-yloxyethyl)sulfanium.

Molecular Properties

Compound Name(4-hydroxy-2-oxochromen-3-yl)-methyl-(2-oxo-2-propan-2-yloxyethyl)sulfanium
PubChem CID139713404
Molecular FormulaC15H17O5S+
Molecular Weight309.36 g/mol
Exact Mass309.08
IUPAC Name(4-hydroxy-2-oxochromen-3-yl)-methyl-(2-oxo-2-propan-2-yloxyethyl)sulfanium
SMILESCC(C)OC(=O)C[S+](C)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C15H16O5S/c1-9(2)19-12(16)8-21(3)14-13(17)10-6-4-5-7-11(10)20-15(14)18/h4-7,9H,8H2,1-3H3/p+1
InChIKeyLQFPNLZSIAZZNQ-UHFFFAOYSA-O
XLogP2.06
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(7-chloro-4-hydroxy-2-oxochromen-3-yl)-methyl-(2-oxo-2-propan-2-yloxyethyl)sulfanium
CID 139713408
(4-hydroxy-2-oxochromen-3-yl)-methyl-(2-phenoxyethyl)sulfanium
CID 54723330
methyl (3R)-3-(4-hydroxy-2-oxochromen-3-yl)butanoate
CID 71681617
4-hydroxy-3-[(3R)-2-methyl-5-oxohexan-3-yl]chromen-2-one
CID 102418785
4-hydroxy-3-sulfanylchromen-2-one
CID 54676635
3-benzoyl-4-hydroxychromen-2-one
CID 135407308
4-hydroxy-3-methylchromen-2-one
CID 54687016
propyl 3-(4-hydroxy-2-oxochromen-3-yl)-3-phenylpropanoate
CID 87781345
4-hydroxy-3-[3-(4-hydroxy-2-oxochromen-3-yl)-2-oxopropyl]chromen-2-one
CID 54677997
propan-2-yl 2-(6-oxobenzo[c]chromen-3-yl)oxyacetate
CID 701972
propan-2-yl 2-(3-methylsulfinyl-1-benzofuran-2-yl)acetate
CID 91560443
4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(2-propan-2-yloxyphenyl)methyl]chromen-2-one
CID 139833899

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-2-oxochromen-3-yl)-methyl-(2-oxo-2-propan-2-yloxyethyl)sulfanium?
The IUPAC name of (4-hydroxy-2-oxochromen-3-yl)-methyl-(2-oxo-2-propan-2-yloxyethyl)sulfanium (CID 139713404) is (4-hydroxy-2-oxochromen-3-yl)-methyl-(2-oxo-2-propan-2-yloxyethyl)sulfanium.
What is the SMILES notation for (4-hydroxy-2-oxochromen-3-yl)-methyl-(2-oxo-2-propan-2-yloxyethyl)sulfanium?
The canonical SMILES for (4-hydroxy-2-oxochromen-3-yl)-methyl-(2-oxo-2-propan-2-yloxyethyl)sulfanium is CC(C)OC(=O)C[S+](C)c1c(O)c2ccccc2oc1=O.
What is the InChIKey of (4-hydroxy-2-oxochromen-3-yl)-methyl-(2-oxo-2-propan-2-yloxyethyl)sulfanium?
The InChIKey is LQFPNLZSIAZZNQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H16O5S/c1-9(2)19-12(16)8-21(3)14-13(17)10-6-4-5-7-11(10)20-15(14)18/h4-7,9H,8H2,1-3H3/p+1.
What are the key properties of (4-hydroxy-2-oxochromen-3-yl)-methyl-(2-oxo-2-propan-2-yloxyethyl)sulfanium?
(4-hydroxy-2-oxochromen-3-yl)-methyl-(2-oxo-2-propan-2-yloxyethyl)sulfanium has a molecular weight of 309.36 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-2-oxochromen-3-yl)-methyl-(2-oxo-2-propan-2-yloxyethyl)sulfanium is sourced from PubChem (CID 139713404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).