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

C18H18BrNO4S2 — CID 10004193

IUPAC[2-(3-bromo-7-hydroxy-4-methyl-2-oxochromen-8-yl)-2-oxoethyl] piperidine-1-carbodithioate
SMILESCc1c(Br)c(=O)oc2c(C(=O)CSC(=S)N3CCCCC3)c(O)ccc12
InChIInChI=1S/C18H18BrNO4S2/c1-10-11-5-6-12(21)14(16(11)24-17(23)15(10)19)13(22)9-26-18(25)20-7-3-2-4-8-20/h5-6,21H,2-4,7-9H2,1H3
InChIKeyUWQJWQCIPCPBPC-UHFFFAOYSA-N
MW456.38 g/mol
LogP4.26
Rot. Bonds3

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

[2-(3-bromo-7-hydroxy-4-methyl-2-oxochromen-8-yl)-2-oxoethyl] piperidine-1-carbodithioate (PubChem CID 10004193) has the molecular formula C18H18BrNO4S2 and a molecular weight of 456.38 g/mol. Its IUPAC name is [2-(3-bromo-7-hydroxy-4-methyl-2-oxochromen-8-yl)-2-oxoethyl] piperidine-1-carbodithioate.

Molecular Properties

Compound Name[2-(3-bromo-7-hydroxy-4-methyl-2-oxochromen-8-yl)-2-oxoethyl] piperidine-1-carbodithioate
PubChem CID10004193
Molecular FormulaC18H18BrNO4S2
Molecular Weight456.38 g/mol
Exact Mass454.99
IUPAC Name[2-(3-bromo-7-hydroxy-4-methyl-2-oxochromen-8-yl)-2-oxoethyl] piperidine-1-carbodithioate
SMILESCc1c(Br)c(=O)oc2c(C(=O)CSC(=S)N3CCCCC3)c(O)ccc12
InChIInChI=1S/C18H18BrNO4S2/c1-10-11-5-6-12(21)14(16(11)24-17(23)15(10)19)13(22)9-26-18(25)20-7-3-2-4-8-20/h5-6,21H,2-4,7-9H2,1H3
InChIKeyUWQJWQCIPCPBPC-UHFFFAOYSA-N
XLogP4.26
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.38
LogP ≤ 54.26
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 [2-(3-bromo-7-hydroxy-4-methyl-2-oxochromen-8-yl)-2-oxoethyl] piperidine-1-carbodithioate?
The IUPAC name of [2-(3-bromo-7-hydroxy-4-methyl-2-oxochromen-8-yl)-2-oxoethyl] piperidine-1-carbodithioate (CID 10004193) is [2-(3-bromo-7-hydroxy-4-methyl-2-oxochromen-8-yl)-2-oxoethyl] piperidine-1-carbodithioate.
What is the SMILES notation for [2-(3-bromo-7-hydroxy-4-methyl-2-oxochromen-8-yl)-2-oxoethyl] piperidine-1-carbodithioate?
The canonical SMILES for [2-(3-bromo-7-hydroxy-4-methyl-2-oxochromen-8-yl)-2-oxoethyl] piperidine-1-carbodithioate is Cc1c(Br)c(=O)oc2c(C(=O)CSC(=S)N3CCCCC3)c(O)ccc12.
What is the InChIKey of [2-(3-bromo-7-hydroxy-4-methyl-2-oxochromen-8-yl)-2-oxoethyl] piperidine-1-carbodithioate?
The InChIKey is UWQJWQCIPCPBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO4S2/c1-10-11-5-6-12(21)14(16(11)24-17(23)15(10)19)13(22)9-26-18(25)20-7-3-2-4-8-20/h5-6,21H,2-4,7-9H2,1H3.
What are the key properties of [2-(3-bromo-7-hydroxy-4-methyl-2-oxochromen-8-yl)-2-oxoethyl] piperidine-1-carbodithioate?
[2-(3-bromo-7-hydroxy-4-methyl-2-oxochromen-8-yl)-2-oxoethyl] piperidine-1-carbodithioate has a molecular weight of 456.38 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 6 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] piperidine-1-carbodithioate is sourced from PubChem (CID 10004193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).