(4-hydroxy-2-oxochromen-3-yl)-methyl-(2-phenoxyethyl)sulfanium

C18H17O4S+ — CID 54723330

IUPAC(4-hydroxy-2-oxochromen-3-yl)-methyl-(2-phenoxyethyl)sulfanium
SMILESC[S+](CCOc1ccccc1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C18H16O4S/c1-23(12-11-21-13-7-3-2-4-8-13)17-16(19)14-9-5-6-10-15(14)22-18(17)20/h2-10H,11-12H2,1H3/p+1
InChIKeyMHJGVTVRYVOVCJ-UHFFFAOYSA-O
MW329.40 g/mol
LogP3.18
Rot. Bonds5

About (4-hydroxy-2-oxochromen-3-yl)-methyl-(2-phenoxyethyl)sulfanium

(4-hydroxy-2-oxochromen-3-yl)-methyl-(2-phenoxyethyl)sulfanium (PubChem CID 54723330) has the molecular formula C18H17O4S+ and a molecular weight of 329.40 g/mol. Its IUPAC name is (4-hydroxy-2-oxochromen-3-yl)-methyl-(2-phenoxyethyl)sulfanium.

Molecular Properties

Compound Name(4-hydroxy-2-oxochromen-3-yl)-methyl-(2-phenoxyethyl)sulfanium
PubChem CID54723330
Molecular FormulaC18H17O4S+
Molecular Weight329.40 g/mol
Exact Mass329.08
IUPAC Name(4-hydroxy-2-oxochromen-3-yl)-methyl-(2-phenoxyethyl)sulfanium
SMILESC[S+](CCOc1ccccc1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C18H16O4S/c1-23(12-11-21-13-7-3-2-4-8-13)17-16(19)14-9-5-6-10-15(14)22-18(17)20/h2-10H,11-12H2,1H3/p+1
InChIKeyMHJGVTVRYVOVCJ-UHFFFAOYSA-O
XLogP3.18
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-hydroxy-3-(2-phenoxyethylsulfanyl)chromen-2-one
CID 54686609
(4-hydroxy-2-oxochromen-3-yl)-methyl-(2-oxo-2-propan-2-yloxyethyl)sulfanium
CID 139713404
4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(3-propoxyphenyl)methyl]chromen-2-one
CID 139833895
propyl 3-(4-hydroxy-2-oxochromen-3-yl)-3-phenylpropanoate
CID 87781345
4-hydroxy-3-sulfanylchromen-2-one
CID 54676635
2-(2-acetyloxybenzoyl)oxyethyl-(7-chloro-4-hydroxy-2-oxochromen-3-yl)-methylsulfanium
CID 54708300
4-hydroxy-3-methylchromen-2-one
CID 54687016
3-[[4-(2-fluoroethoxy)phenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
CID 134091551
4-hydroxy-3-[(Z)-3-(4-pentoxyphenyl)prop-2-enoyl]chromen-2-one
CID 98365776
2-acetamidoethyl-(4-hydroxy-7-methoxy-2-oxochromen-3-yl)-methylsulfanium
CID 54723329
3-benzoyl-4-hydroxychromen-2-one
CID 135407308
3-benzyl-4-hydroxychromen-2-one;ethane
CID 91487265

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-2-oxochromen-3-yl)-methyl-(2-phenoxyethyl)sulfanium?
The IUPAC name of (4-hydroxy-2-oxochromen-3-yl)-methyl-(2-phenoxyethyl)sulfanium (CID 54723330) is (4-hydroxy-2-oxochromen-3-yl)-methyl-(2-phenoxyethyl)sulfanium.
What is the SMILES notation for (4-hydroxy-2-oxochromen-3-yl)-methyl-(2-phenoxyethyl)sulfanium?
The canonical SMILES for (4-hydroxy-2-oxochromen-3-yl)-methyl-(2-phenoxyethyl)sulfanium is C[S+](CCOc1ccccc1)c1c(O)c2ccccc2oc1=O.
What is the InChIKey of (4-hydroxy-2-oxochromen-3-yl)-methyl-(2-phenoxyethyl)sulfanium?
The InChIKey is MHJGVTVRYVOVCJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H16O4S/c1-23(12-11-21-13-7-3-2-4-8-13)17-16(19)14-9-5-6-10-15(14)22-18(17)20/h2-10H,11-12H2,1H3/p+1.
What are the key properties of (4-hydroxy-2-oxochromen-3-yl)-methyl-(2-phenoxyethyl)sulfanium?
(4-hydroxy-2-oxochromen-3-yl)-methyl-(2-phenoxyethyl)sulfanium has a molecular weight of 329.40 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-2-oxochromen-3-yl)-methyl-(2-phenoxyethyl)sulfanium is sourced from PubChem (CID 54723330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).