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

C23H28BrNO4S2 — CID 10459526

IUPAC[1-(6-bromo-3-butyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] piperidine-1-carbodithioate
SMILESCCCCc1c(C)c2cc(Br)c(O)c(C(=O)C(C)SC(=S)N3CCCCC3)c2oc1=O
InChIInChI=1S/C23H28BrNO4S2/c1-4-5-9-15-13(2)16-12-17(24)20(27)18(21(16)29-22(15)28)19(26)14(3)31-23(30)25-10-7-6-8-11-25/h12,14,27H,4-11H2,1-3H3
InChIKeyUEEQHMXPHJQZOU-UHFFFAOYSA-N
MW526.52 g/mol
LogP5.99
Rot. Bonds6

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

[1-(6-bromo-3-butyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] piperidine-1-carbodithioate (PubChem CID 10459526) has the molecular formula C23H28BrNO4S2 and a molecular weight of 526.52 g/mol. Its IUPAC name is [1-(6-bromo-3-butyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] piperidine-1-carbodithioate.

Molecular Properties

Compound Name[1-(6-bromo-3-butyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] piperidine-1-carbodithioate
PubChem CID10459526
Molecular FormulaC23H28BrNO4S2
Molecular Weight526.52 g/mol
Exact Mass525.06
IUPAC Name[1-(6-bromo-3-butyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] piperidine-1-carbodithioate
SMILESCCCCc1c(C)c2cc(Br)c(O)c(C(=O)C(C)SC(=S)N3CCCCC3)c2oc1=O
InChIInChI=1S/C23H28BrNO4S2/c1-4-5-9-15-13(2)16-12-17(24)20(27)18(21(16)29-22(15)28)19(26)14(3)31-23(30)25-10-7-6-8-11-25/h12,14,27H,4-11H2,1-3H3
InChIKeyUEEQHMXPHJQZOU-UHFFFAOYSA-N
XLogP5.99
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.52
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 [1-(6-bromo-3-butyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] piperidine-1-carbodithioate?
The IUPAC name of [1-(6-bromo-3-butyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] piperidine-1-carbodithioate (CID 10459526) is [1-(6-bromo-3-butyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] piperidine-1-carbodithioate.
What is the SMILES notation for [1-(6-bromo-3-butyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] piperidine-1-carbodithioate?
The canonical SMILES for [1-(6-bromo-3-butyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] piperidine-1-carbodithioate is CCCCc1c(C)c2cc(Br)c(O)c(C(=O)C(C)SC(=S)N3CCCCC3)c2oc1=O.
What is the InChIKey of [1-(6-bromo-3-butyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] piperidine-1-carbodithioate?
The InChIKey is UEEQHMXPHJQZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrNO4S2/c1-4-5-9-15-13(2)16-12-17(24)20(27)18(21(16)29-22(15)28)19(26)14(3)31-23(30)25-10-7-6-8-11-25/h12,14,27H,4-11H2,1-3H3.
What are the key properties of [1-(6-bromo-3-butyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] piperidine-1-carbodithioate?
[1-(6-bromo-3-butyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] piperidine-1-carbodithioate has a molecular weight of 526.52 g/mol, XLogP of 5.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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] piperidine-1-carbodithioate is sourced from PubChem (CID 10459526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).