[1-(6-bromo-3-butyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] morpholine-4-carbodithioate

C22H26BrNO5S2 — CID 11756700

IUPAC[1-(6-bromo-3-butyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] morpholine-4-carbodithioate
SMILESCCCCc1c(C)c2cc(Br)c(O)c(C(=O)C(C)SC(=S)N3CCOCC3)c2oc1=O
InChIInChI=1S/C22H26BrNO5S2/c1-4-5-6-14-12(2)15-11-16(23)19(26)17(20(15)29-21(14)27)18(25)13(3)31-22(30)24-7-9-28-10-8-24/h11,13,26H,4-10H2,1-3H3
InChIKeyMVECTMVWBXRCIW-UHFFFAOYSA-N
MW528.49 g/mol
LogP4.83
Rot. Bonds6

About [1-(6-bromo-3-butyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] morpholine-4-carbodithioate

[1-(6-bromo-3-butyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] morpholine-4-carbodithioate (PubChem CID 11756700) has the molecular formula C22H26BrNO5S2 and a molecular weight of 528.49 g/mol. Its IUPAC name is [1-(6-bromo-3-butyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] morpholine-4-carbodithioate.

Molecular Properties

Compound Name[1-(6-bromo-3-butyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] morpholine-4-carbodithioate
PubChem CID11756700
Molecular FormulaC22H26BrNO5S2
Molecular Weight528.49 g/mol
Exact Mass527.04
IUPAC Name[1-(6-bromo-3-butyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] morpholine-4-carbodithioate
SMILESCCCCc1c(C)c2cc(Br)c(O)c(C(=O)C(C)SC(=S)N3CCOCC3)c2oc1=O
InChIInChI=1S/C22H26BrNO5S2/c1-4-5-6-14-12(2)15-11-16(23)19(26)17(20(15)29-21(14)27)18(25)13(3)31-22(30)24-7-9-28-10-8-24/h11,13,26H,4-10H2,1-3H3
InChIKeyMVECTMVWBXRCIW-UHFFFAOYSA-N
XLogP4.83
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.49
LogP ≤ 54.83
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'}

Analyze [1-(6-bromo-3-butyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] morpholine-4-carbodithioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-(6-bromo-3-butyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] morpholine-4-carbodithioate?
The IUPAC name of [1-(6-bromo-3-butyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] morpholine-4-carbodithioate (CID 11756700) is [1-(6-bromo-3-butyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] morpholine-4-carbodithioate.
What is the SMILES notation for [1-(6-bromo-3-butyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] morpholine-4-carbodithioate?
The canonical SMILES for [1-(6-bromo-3-butyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] morpholine-4-carbodithioate is CCCCc1c(C)c2cc(Br)c(O)c(C(=O)C(C)SC(=S)N3CCOCC3)c2oc1=O.
What is the InChIKey of [1-(6-bromo-3-butyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] morpholine-4-carbodithioate?
The InChIKey is MVECTMVWBXRCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrNO5S2/c1-4-5-6-14-12(2)15-11-16(23)19(26)17(20(15)29-21(14)27)18(25)13(3)31-22(30)24-7-9-28-10-8-24/h11,13,26H,4-10H2,1-3H3.
What are the key properties of [1-(6-bromo-3-butyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] morpholine-4-carbodithioate?
[1-(6-bromo-3-butyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] morpholine-4-carbodithioate has a molecular weight of 528.49 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6-bromo-3-butyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] morpholine-4-carbodithioate is sourced from PubChem (CID 11756700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).