6-ethyl-4-(furan-2-ylmethylsulfanylmethyl)-7-hydroxychromen-2-one

C17H16O4S — CID 78761685

IUPAC6-ethyl-4-(furan-2-ylmethylsulfanylmethyl)-7-hydroxychromen-2-one
SMILESCCc1cc2c(CSCc3ccco3)cc(=O)oc2cc1O
InChIInChI=1S/C17H16O4S/c1-2-11-6-14-12(9-22-10-13-4-3-5-20-13)7-17(19)21-16(14)8-15(11)18/h3-8,18H,2,9-10H2,1H3
InChIKeyMJIQQKIOGPDYGG-UHFFFAOYSA-N
MW316.38 g/mol
LogP4.09
Rot. Bonds5

About 6-ethyl-4-(furan-2-ylmethylsulfanylmethyl)-7-hydroxychromen-2-one

6-ethyl-4-(furan-2-ylmethylsulfanylmethyl)-7-hydroxychromen-2-one (PubChem CID 78761685) has the molecular formula C17H16O4S and a molecular weight of 316.38 g/mol. Its IUPAC name is 6-ethyl-4-(furan-2-ylmethylsulfanylmethyl)-7-hydroxychromen-2-one.

Molecular Properties

Compound Name6-ethyl-4-(furan-2-ylmethylsulfanylmethyl)-7-hydroxychromen-2-one
PubChem CID78761685
Molecular FormulaC17H16O4S
Molecular Weight316.38 g/mol
Exact Mass316.08
IUPAC Name6-ethyl-4-(furan-2-ylmethylsulfanylmethyl)-7-hydroxychromen-2-one
SMILESCCc1cc2c(CSCc3ccco3)cc(=O)oc2cc1O
InChIInChI=1S/C17H16O4S/c1-2-11-6-14-12(9-22-10-13-4-3-5-20-13)7-17(19)21-16(14)8-15(11)18/h3-8,18H,2,9-10H2,1H3
InChIKeyMJIQQKIOGPDYGG-UHFFFAOYSA-N
XLogP4.09
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-(furan-2-ylmethyl)-methylazanium
CID 9332772
6-ethyl-7-hydroxy-4-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]chromen-2-one
CID 9102509
6-ethyl-4-[(1-ethylimidazol-2-yl)sulfanylmethyl]-7-hydroxychromen-2-one
CID 46695763
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-methyl-[(2-methylphenyl)methyl]azanium
CID 8516750
6-ethyl-7-hydroxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]chromen-2-one
CID 9407845
4-(azepan-1-ylmethyl)-6-ethyl-7-hydroxychromen-2-one
CID 6215531
4-ethyl-7-hydroxy-6-methoxychromen-2-one
CID 119087961
6-ethyl-7-hydroxy-4-[[[(2R)-3-methylbutan-2-yl]amino]methyl]chromen-2-one
CID 8744144
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-[(2-methoxyphenyl)methyl]azanium
CID 9256508
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-methylquinoline-4-carboxylate
CID 7648539
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-phenylsulfanylpropanoate
CID 7806600
2-(furan-2-ylmethylsulfanyl)ethyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium
CID 9265900

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-4-(furan-2-ylmethylsulfanylmethyl)-7-hydroxychromen-2-one?
The IUPAC name of 6-ethyl-4-(furan-2-ylmethylsulfanylmethyl)-7-hydroxychromen-2-one (CID 78761685) is 6-ethyl-4-(furan-2-ylmethylsulfanylmethyl)-7-hydroxychromen-2-one.
What is the SMILES notation for 6-ethyl-4-(furan-2-ylmethylsulfanylmethyl)-7-hydroxychromen-2-one?
The canonical SMILES for 6-ethyl-4-(furan-2-ylmethylsulfanylmethyl)-7-hydroxychromen-2-one is CCc1cc2c(CSCc3ccco3)cc(=O)oc2cc1O.
What is the InChIKey of 6-ethyl-4-(furan-2-ylmethylsulfanylmethyl)-7-hydroxychromen-2-one?
The InChIKey is MJIQQKIOGPDYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4S/c1-2-11-6-14-12(9-22-10-13-4-3-5-20-13)7-17(19)21-16(14)8-15(11)18/h3-8,18H,2,9-10H2,1H3.
What are the key properties of 6-ethyl-4-(furan-2-ylmethylsulfanylmethyl)-7-hydroxychromen-2-one?
6-ethyl-4-(furan-2-ylmethylsulfanylmethyl)-7-hydroxychromen-2-one has a molecular weight of 316.38 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-4-(furan-2-ylmethylsulfanylmethyl)-7-hydroxychromen-2-one is sourced from PubChem (CID 78761685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).