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

C22H26BrNO4S2 — CID 10006605

IUPAC[1-(6-bromo-3-butyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
SMILESCCCCc1c(C)c2cc(Br)c(O)c(C(=O)C(C)SC(=S)N3CCCC3)c2oc1=O
InChIInChI=1S/C22H26BrNO4S2/c1-4-5-8-14-12(2)15-11-16(23)19(26)17(20(15)28-21(14)27)18(25)13(3)30-22(29)24-9-6-7-10-24/h11,13,26H,4-10H2,1-3H3
InChIKeyIYYAHSWWVWZANS-UHFFFAOYSA-N
MW512.49 g/mol
LogP5.60
Rot. Bonds6

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

[1-(6-bromo-3-butyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate (PubChem CID 10006605) has the molecular formula C22H26BrNO4S2 and a molecular weight of 512.49 g/mol. Its IUPAC name is [1-(6-bromo-3-butyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name[1-(6-bromo-3-butyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
PubChem CID10006605
Molecular FormulaC22H26BrNO4S2
Molecular Weight512.49 g/mol
Exact Mass511.05
IUPAC Name[1-(6-bromo-3-butyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
SMILESCCCCc1c(C)c2cc(Br)c(O)c(C(=O)C(C)SC(=S)N3CCCC3)c2oc1=O
InChIInChI=1S/C22H26BrNO4S2/c1-4-5-8-14-12(2)15-11-16(23)19(26)17(20(15)28-21(14)27)18(25)13(3)30-22(29)24-9-6-7-10-24/h11,13,26H,4-10H2,1-3H3
InChIKeyIYYAHSWWVWZANS-UHFFFAOYSA-N
XLogP5.60
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.49
LogP ≤ 55.60
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] pyrrolidine-1-carbodithioate?
The IUPAC name of [1-(6-bromo-3-butyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate (CID 10006605) is [1-(6-bromo-3-butyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] pyrrolidine-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] pyrrolidine-1-carbodithioate?
The canonical SMILES for [1-(6-bromo-3-butyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate is CCCCc1c(C)c2cc(Br)c(O)c(C(=O)C(C)SC(=S)N3CCCC3)c2oc1=O.
What is the InChIKey of [1-(6-bromo-3-butyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate?
The InChIKey is IYYAHSWWVWZANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrNO4S2/c1-4-5-8-14-12(2)15-11-16(23)19(26)17(20(15)28-21(14)27)18(25)13(3)30-22(29)24-9-6-7-10-24/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] pyrrolidine-1-carbodithioate?
[1-(6-bromo-3-butyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate has a molecular weight of 512.49 g/mol, XLogP of 5.60, 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] pyrrolidine-1-carbodithioate is sourced from PubChem (CID 10006605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).