[1-(3-bromo-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] N,N-dimethylcarbamodithioate

C16H16BrNO4S2 — CID 10342632

IUPAC[1-(3-bromo-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] N,N-dimethylcarbamodithioate
SMILESCc1c(Br)c(=O)oc2c(C(=O)C(C)SC(=S)N(C)C)c(O)ccc12
InChIInChI=1S/C16H16BrNO4S2/c1-7-9-5-6-10(19)11(14(9)22-15(21)12(7)17)13(20)8(2)24-16(23)18(3)4/h5-6,8,19H,1-4H3
InChIKeyVXKCRAHXJOYEAF-UHFFFAOYSA-N
MW430.35 g/mol
LogP3.72
Rot. Bonds3

About [1-(3-bromo-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] N,N-dimethylcarbamodithioate

[1-(3-bromo-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] N,N-dimethylcarbamodithioate (PubChem CID 10342632) has the molecular formula C16H16BrNO4S2 and a molecular weight of 430.35 g/mol. Its IUPAC name is [1-(3-bromo-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] N,N-dimethylcarbamodithioate.

Molecular Properties

Compound Name[1-(3-bromo-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] N,N-dimethylcarbamodithioate
PubChem CID10342632
Molecular FormulaC16H16BrNO4S2
Molecular Weight430.35 g/mol
Exact Mass428.97
IUPAC Name[1-(3-bromo-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] N,N-dimethylcarbamodithioate
SMILESCc1c(Br)c(=O)oc2c(C(=O)C(C)SC(=S)N(C)C)c(O)ccc12
InChIInChI=1S/C16H16BrNO4S2/c1-7-9-5-6-10(19)11(14(9)22-15(21)12(7)17)13(20)8(2)24-16(23)18(3)4/h5-6,8,19H,1-4H3
InChIKeyVXKCRAHXJOYEAF-UHFFFAOYSA-N
XLogP3.72
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.35
LogP ≤ 53.72
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-(3-bromo-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] N,N-dimethylcarbamodithioate?
The IUPAC name of [1-(3-bromo-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] N,N-dimethylcarbamodithioate (CID 10342632) is [1-(3-bromo-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] N,N-dimethylcarbamodithioate.
What is the SMILES notation for [1-(3-bromo-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] N,N-dimethylcarbamodithioate?
The canonical SMILES for [1-(3-bromo-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] N,N-dimethylcarbamodithioate is Cc1c(Br)c(=O)oc2c(C(=O)C(C)SC(=S)N(C)C)c(O)ccc12.
What is the InChIKey of [1-(3-bromo-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] N,N-dimethylcarbamodithioate?
The InChIKey is VXKCRAHXJOYEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO4S2/c1-7-9-5-6-10(19)11(14(9)22-15(21)12(7)17)13(20)8(2)24-16(23)18(3)4/h5-6,8,19H,1-4H3.
What are the key properties of [1-(3-bromo-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] N,N-dimethylcarbamodithioate?
[1-(3-bromo-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] N,N-dimethylcarbamodithioate has a molecular weight of 430.35 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-bromo-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] N,N-dimethylcarbamodithioate is sourced from PubChem (CID 10342632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).