4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-7-methylchromen-2-one

C19H16O4S — CID 2606718

IUPAC4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-7-methylchromen-2-one
SMILESCc1ccc2c(CSc3ccc4c(c3)OCCO4)cc(=O)oc2c1
InChIInChI=1S/C19H16O4S/c1-12-2-4-15-13(9-19(20)23-17(15)8-12)11-24-14-3-5-16-18(10-14)22-7-6-21-16/h2-5,8-10H,6-7,11H2,1H3
InChIKeyOMAGVWVVAOUPPQ-UHFFFAOYSA-N
MW340.40 g/mol
LogP4.16
Rot. Bonds3

About 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-7-methylchromen-2-one

4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-7-methylchromen-2-one (PubChem CID 2606718) has the molecular formula C19H16O4S and a molecular weight of 340.40 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-7-methylchromen-2-one.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-7-methylchromen-2-one
PubChem CID2606718
Molecular FormulaC19H16O4S
Molecular Weight340.40 g/mol
Exact Mass340.08
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-7-methylchromen-2-one
SMILESCc1ccc2c(CSc3ccc4c(c3)OCCO4)cc(=O)oc2c1
InChIInChI=1S/C19H16O4S/c1-12-2-4-15-13(9-19(20)23-17(15)8-12)11-24-14-3-5-16-18(10-14)22-7-6-21-16/h2-5,8-10H,6-7,11H2,1H3
InChIKeyOMAGVWVVAOUPPQ-UHFFFAOYSA-N
XLogP4.16
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-methyl-4-[(4-methylphenyl)sulfanylmethyl]chromen-2-one
CID 16528189
7-methyl-4-(pyridin-4-ylsulfanylmethyl)chromen-2-one
CID 154750047
7-methyl-4-(methylaminomethyl)chromen-2-one
CID 27153679
4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylchromen-2-one
CID 2628634
4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-methylchromen-2-one
CID 46824830
4-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-7-methylchromen-2-one
CID 7613994
4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-7-methylchromen-2-one
CID 52888099
7-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]chromen-2-one
CID 2107287
7-methyl-4-[(2-methylquinazolin-4-yl)sulfanylmethyl]chromen-2-one
CID 7210001
ethyl 2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]acetate
CID 11609010
2-(7-methyl-2-oxochromen-4-yl)acetate
CID 4257034
7-methyl-4-[[methyl-[(2-morpholin-4-ylphenyl)methyl]amino]methyl]chromen-2-one
CID 25482662

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-7-methylchromen-2-one?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-7-methylchromen-2-one (CID 2606718) is 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-7-methylchromen-2-one.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-7-methylchromen-2-one?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-7-methylchromen-2-one is Cc1ccc2c(CSc3ccc4c(c3)OCCO4)cc(=O)oc2c1.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-7-methylchromen-2-one?
The InChIKey is OMAGVWVVAOUPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O4S/c1-12-2-4-15-13(9-19(20)23-17(15)8-12)11-24-14-3-5-16-18(10-14)22-7-6-21-16/h2-5,8-10H,6-7,11H2,1H3.
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-7-methylchromen-2-one?
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-7-methylchromen-2-one has a molecular weight of 340.40 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-7-methylchromen-2-one is sourced from PubChem (CID 2606718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).