[2-(3-bromo-7-hydroxy-4-methyl-2-oxochromen-8-yl)-2-oxoethyl] N,N-dimethylcarbamodithioate

C15H14BrNO4S2 — CID 10319700

IUPAC[2-(3-bromo-7-hydroxy-4-methyl-2-oxochromen-8-yl)-2-oxoethyl] N,N-dimethylcarbamodithioate
SMILESCc1c(Br)c(=O)oc2c(C(=O)CSC(=S)N(C)C)c(O)ccc12
InChIInChI=1S/C15H14BrNO4S2/c1-7-8-4-5-9(18)11(13(8)21-14(20)12(7)16)10(19)6-23-15(22)17(2)3/h4-5,18H,6H2,1-3H3
InChIKeyKMMBUDFVFNISRU-UHFFFAOYSA-N
MW416.32 g/mol
LogP3.33
Rot. Bonds3

About [2-(3-bromo-7-hydroxy-4-methyl-2-oxochromen-8-yl)-2-oxoethyl] N,N-dimethylcarbamodithioate

[2-(3-bromo-7-hydroxy-4-methyl-2-oxochromen-8-yl)-2-oxoethyl] N,N-dimethylcarbamodithioate (PubChem CID 10319700) has the molecular formula C15H14BrNO4S2 and a molecular weight of 416.32 g/mol. Its IUPAC name is [2-(3-bromo-7-hydroxy-4-methyl-2-oxochromen-8-yl)-2-oxoethyl] N,N-dimethylcarbamodithioate.

Molecular Properties

Compound Name[2-(3-bromo-7-hydroxy-4-methyl-2-oxochromen-8-yl)-2-oxoethyl] N,N-dimethylcarbamodithioate
PubChem CID10319700
Molecular FormulaC15H14BrNO4S2
Molecular Weight416.32 g/mol
Exact Mass414.95
IUPAC Name[2-(3-bromo-7-hydroxy-4-methyl-2-oxochromen-8-yl)-2-oxoethyl] N,N-dimethylcarbamodithioate
SMILESCc1c(Br)c(=O)oc2c(C(=O)CSC(=S)N(C)C)c(O)ccc12
InChIInChI=1S/C15H14BrNO4S2/c1-7-8-4-5-9(18)11(13(8)21-14(20)12(7)16)10(19)6-23-15(22)17(2)3/h4-5,18H,6H2,1-3H3
InChIKeyKMMBUDFVFNISRU-UHFFFAOYSA-N
XLogP3.33
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.32
LogP ≤ 53.33
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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Related Compounds

[2-(3-Bromo-7-hydroxy-4-methyl-2-oxochromen-8-yl)-2-oxoethyl] piperidine-1-carbodithioate
CID 10004193
[2-(3-bromo-7-hydroxy-4-methyl-2-oxochromen-8-yl)-2-oxoethyl] N,N-diethylcarbamodithioate
CID 10026465
[1-(6-bromo-3-butyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate
CID 10075177
[1-(6-bromo-3-butyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] N,N-dimethylcarbamodithioate
CID 10323124
[1-(3-bromo-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] N,N-dimethylcarbamodithioate
CID 10342632
[1-(3-Bromo-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
CID 10434184
[2-(3-Bromo-7-hydroxy-4-methyl-2-oxochromen-8-yl)-2-oxoethyl] morpholine-4-carbodithioate
CID 10456840
[1-(6-Bromo-3-butyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] piperidine-1-carbodithioate
CID 10459526
8-Acetyl-3-bromo-7-hydroxy-4-methylchromen-2-one
CID 12334350
3-bromo-8-(2-bromopropanoyl)-7-hydroxy-4-methyl-2H-chromen-2-one
CID 15047037
8-(2-Bromoacetyl)-7-hydroxy-4-methylchromen-2-one
CID 20349235
3-Bromo-7-hydroxy-2-oxo-4-propylchromene-8-carboxylic acid
CID 176267312

Frequently Asked Questions

What is the IUPAC name of [2-(3-bromo-7-hydroxy-4-methyl-2-oxochromen-8-yl)-2-oxoethyl] N,N-dimethylcarbamodithioate?
The IUPAC name of [2-(3-bromo-7-hydroxy-4-methyl-2-oxochromen-8-yl)-2-oxoethyl] N,N-dimethylcarbamodithioate (CID 10319700) is [2-(3-bromo-7-hydroxy-4-methyl-2-oxochromen-8-yl)-2-oxoethyl] N,N-dimethylcarbamodithioate.
What is the SMILES notation for [2-(3-bromo-7-hydroxy-4-methyl-2-oxochromen-8-yl)-2-oxoethyl] N,N-dimethylcarbamodithioate?
The canonical SMILES for [2-(3-bromo-7-hydroxy-4-methyl-2-oxochromen-8-yl)-2-oxoethyl] N,N-dimethylcarbamodithioate is Cc1c(Br)c(=O)oc2c(C(=O)CSC(=S)N(C)C)c(O)ccc12.
What is the InChIKey of [2-(3-bromo-7-hydroxy-4-methyl-2-oxochromen-8-yl)-2-oxoethyl] N,N-dimethylcarbamodithioate?
The InChIKey is KMMBUDFVFNISRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO4S2/c1-7-8-4-5-9(18)11(13(8)21-14(20)12(7)16)10(19)6-23-15(22)17(2)3/h4-5,18H,6H2,1-3H3.
What are the key properties of [2-(3-bromo-7-hydroxy-4-methyl-2-oxochromen-8-yl)-2-oxoethyl] N,N-dimethylcarbamodithioate?
[2-(3-bromo-7-hydroxy-4-methyl-2-oxochromen-8-yl)-2-oxoethyl] N,N-dimethylcarbamodithioate has a molecular weight of 416.32 g/mol, XLogP of 3.33, 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] N,N-dimethylcarbamodithioate is sourced from PubChem (CID 10319700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).