[2-(3-bromo-7-hydroxy-4-methyl-2-oxochromen-8-yl)-2-oxoethyl] morpholine-4-carbodithioate

C17H16BrNO5S2 — CID 10456840

IUPAC[2-(3-bromo-7-hydroxy-4-methyl-2-oxochromen-8-yl)-2-oxoethyl] morpholine-4-carbodithioate
SMILESCc1c(Br)c(=O)oc2c(C(=O)CSC(=S)N3CCOCC3)c(O)ccc12
InChIInChI=1S/C17H16BrNO5S2/c1-9-10-2-3-11(20)13(15(10)24-16(22)14(9)18)12(21)8-26-17(25)19-4-6-23-7-5-19/h2-3,20H,4-8H2,1H3
InChIKeyMAYRDCOIXCNJKD-UHFFFAOYSA-N
MW458.36 g/mol
LogP3.10
Rot. Bonds3

About [2-(3-bromo-7-hydroxy-4-methyl-2-oxochromen-8-yl)-2-oxoethyl] morpholine-4-carbodithioate

[2-(3-bromo-7-hydroxy-4-methyl-2-oxochromen-8-yl)-2-oxoethyl] morpholine-4-carbodithioate (PubChem CID 10456840) has the molecular formula C17H16BrNO5S2 and a molecular weight of 458.36 g/mol. Its IUPAC name is [2-(3-bromo-7-hydroxy-4-methyl-2-oxochromen-8-yl)-2-oxoethyl] morpholine-4-carbodithioate.

Molecular Properties

Compound Name[2-(3-bromo-7-hydroxy-4-methyl-2-oxochromen-8-yl)-2-oxoethyl] morpholine-4-carbodithioate
PubChem CID10456840
Molecular FormulaC17H16BrNO5S2
Molecular Weight458.36 g/mol
Exact Mass456.97
IUPAC Name[2-(3-bromo-7-hydroxy-4-methyl-2-oxochromen-8-yl)-2-oxoethyl] morpholine-4-carbodithioate
SMILESCc1c(Br)c(=O)oc2c(C(=O)CSC(=S)N3CCOCC3)c(O)ccc12
InChIInChI=1S/C17H16BrNO5S2/c1-9-10-2-3-11(20)13(15(10)24-16(22)14(9)18)12(21)8-26-17(25)19-4-6-23-7-5-19/h2-3,20H,4-8H2,1H3
InChIKeyMAYRDCOIXCNJKD-UHFFFAOYSA-N
XLogP3.10
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.36
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(3-bromo-7-hydroxy-4-methyl-2-oxochromen-8-yl)-2-oxoethyl] morpholine-4-carbodithioate?
The IUPAC name of [2-(3-bromo-7-hydroxy-4-methyl-2-oxochromen-8-yl)-2-oxoethyl] morpholine-4-carbodithioate (CID 10456840) is [2-(3-bromo-7-hydroxy-4-methyl-2-oxochromen-8-yl)-2-oxoethyl] morpholine-4-carbodithioate.
What is the SMILES notation for [2-(3-bromo-7-hydroxy-4-methyl-2-oxochromen-8-yl)-2-oxoethyl] morpholine-4-carbodithioate?
The canonical SMILES for [2-(3-bromo-7-hydroxy-4-methyl-2-oxochromen-8-yl)-2-oxoethyl] morpholine-4-carbodithioate is Cc1c(Br)c(=O)oc2c(C(=O)CSC(=S)N3CCOCC3)c(O)ccc12.
What is the InChIKey of [2-(3-bromo-7-hydroxy-4-methyl-2-oxochromen-8-yl)-2-oxoethyl] morpholine-4-carbodithioate?
The InChIKey is MAYRDCOIXCNJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO5S2/c1-9-10-2-3-11(20)13(15(10)24-16(22)14(9)18)12(21)8-26-17(25)19-4-6-23-7-5-19/h2-3,20H,4-8H2,1H3.
What are the key properties of [2-(3-bromo-7-hydroxy-4-methyl-2-oxochromen-8-yl)-2-oxoethyl] morpholine-4-carbodithioate?
[2-(3-bromo-7-hydroxy-4-methyl-2-oxochromen-8-yl)-2-oxoethyl] morpholine-4-carbodithioate has a molecular weight of 458.36 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromo-7-hydroxy-4-methyl-2-oxochromen-8-yl)-2-oxoethyl] morpholine-4-carbodithioate is sourced from PubChem (CID 10456840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).