(6,7-dimethoxy-2-oxochromen-4-yl)methyl-dimethylsulfanium tetrafluoroborate

C14H17BF4O4S — CID 139891508

IUPAC(6,7-dimethoxy-2-oxochromen-4-yl)methyl-dimethylsulfanium tetrafluoroborate
SMILESCOc1cc2oc(=O)cc(C[S+](C)C)c2cc1OC.F[B-](F)(F)F
InChIInChI=1S/C14H17O4S.BF4/c1-16-12-6-10-9(8-19(3)4)5-14(15)18-11(10)7-13(12)17-2;2-1(3,4)5/h5-7H,8H2,1-4H3;/q+1;-1
InChIKeyOTSDYOMVBBIURL-UHFFFAOYSA-N
MW368.16 g/mol
LogP3.49
Rot. Bonds4

About (6,7-dimethoxy-2-oxochromen-4-yl)methyl-dimethylsulfanium tetrafluoroborate

(6,7-dimethoxy-2-oxochromen-4-yl)methyl-dimethylsulfanium tetrafluoroborate (PubChem CID 139891508) has the molecular formula C14H17BF4O4S and a molecular weight of 368.16 g/mol. Its IUPAC name is (6,7-dimethoxy-2-oxochromen-4-yl)methyl-dimethylsulfanium tetrafluoroborate.

Molecular Properties

Compound Name(6,7-dimethoxy-2-oxochromen-4-yl)methyl-dimethylsulfanium tetrafluoroborate
PubChem CID139891508
Molecular FormulaC14H17BF4O4S
Molecular Weight368.16 g/mol
Exact Mass368.09
IUPAC Name(6,7-dimethoxy-2-oxochromen-4-yl)methyl-dimethylsulfanium tetrafluoroborate
SMILESCOc1cc2oc(=O)cc(C[S+](C)C)c2cc1OC.F[B-](F)(F)F
InChIInChI=1S/C14H17O4S.BF4/c1-16-12-6-10-9(8-19(3)4)5-14(15)18-11(10)7-13(12)17-2;2-1(3,4)5/h5-7H,8H2,1-4H3;/q+1;-1
InChIKeyOTSDYOMVBBIURL-UHFFFAOYSA-N
XLogP3.49
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.16
LogP ≤ 53.49
H-Bond Donors ≤ 50
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'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

4-(chloromethyl)-6,7-dimethoxychromen-2-one
CID 12070149
2-(6,7-dimethoxy-2-oxochromen-4-yl)acetate
CID 25272422
ethyl 2-(6,7-dimethoxy-2-oxochromen-4-yl)acetate
CID 11358293
(2R)-2-amino-3-(6,7-dimethoxy-2-oxochromen-4-yl)propanoic acid
CID 15337094
6-bromo-4-ethyl-7-methoxychromen-2-one
CID 130464576
4-ethyl-7-hydroxy-6-methoxychromen-2-one
CID 119087961
7-hydroxy-6-methoxy-4-propylchromen-2-one
CID 125486697
6,7-dimethoxy-4-[(2-nitroimidazol-1-yl)methyl]chromen-2-one
CID 14873823
4-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-dimethoxychromen-2-one
CID 45276755
4-[[bis(prop-2-enyl)amino]methyl]-6-chloro-7-methoxychromen-2-one
CID 51360501
(4,5-dimethoxy-2-methylphenyl)methyl-[(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl]-methylazanium
CID 8551911
4-(iodomethyl)-7-methoxychromen-2-one
CID 129188629

Frequently Asked Questions

What is the IUPAC name of (6,7-dimethoxy-2-oxochromen-4-yl)methyl-dimethylsulfanium tetrafluoroborate?
The IUPAC name of (6,7-dimethoxy-2-oxochromen-4-yl)methyl-dimethylsulfanium tetrafluoroborate (CID 139891508) is (6,7-dimethoxy-2-oxochromen-4-yl)methyl-dimethylsulfanium tetrafluoroborate.
What is the SMILES notation for (6,7-dimethoxy-2-oxochromen-4-yl)methyl-dimethylsulfanium tetrafluoroborate?
The canonical SMILES for (6,7-dimethoxy-2-oxochromen-4-yl)methyl-dimethylsulfanium tetrafluoroborate is COc1cc2oc(=O)cc(C[S+](C)C)c2cc1OC.F[B-](F)(F)F.
What is the InChIKey of (6,7-dimethoxy-2-oxochromen-4-yl)methyl-dimethylsulfanium tetrafluoroborate?
The InChIKey is OTSDYOMVBBIURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17O4S.BF4/c1-16-12-6-10-9(8-19(3)4)5-14(15)18-11(10)7-13(12)17-2;2-1(3,4)5/h5-7H,8H2,1-4H3;/q+1;-1.
What are the key properties of (6,7-dimethoxy-2-oxochromen-4-yl)methyl-dimethylsulfanium tetrafluoroborate?
(6,7-dimethoxy-2-oxochromen-4-yl)methyl-dimethylsulfanium tetrafluoroborate has a molecular weight of 368.16 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethoxy-2-oxochromen-4-yl)methyl-dimethylsulfanium tetrafluoroborate is sourced from PubChem (CID 139891508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).