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

C18H18BrNO4S2 — CID 10434184

IUPAC[1-(3-bromo-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
SMILESCc1c(Br)c(=O)oc2c(C(=O)C(C)SC(=S)N3CCCC3)c(O)ccc12
InChIInChI=1S/C18H18BrNO4S2/c1-9-11-5-6-12(21)13(16(11)24-17(23)14(9)19)15(22)10(2)26-18(25)20-7-3-4-8-20/h5-6,10,21H,3-4,7-8H2,1-2H3
InChIKeyVNVJKNMDNWOMSC-UHFFFAOYSA-N
MW456.38 g/mol
LogP4.25
Rot. Bonds3

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

[1-(3-bromo-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate (PubChem CID 10434184) has the molecular formula C18H18BrNO4S2 and a molecular weight of 456.38 g/mol. Its IUPAC name is [1-(3-bromo-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name[1-(3-bromo-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
PubChem CID10434184
Molecular FormulaC18H18BrNO4S2
Molecular Weight456.38 g/mol
Exact Mass454.99
IUPAC Name[1-(3-bromo-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
SMILESCc1c(Br)c(=O)oc2c(C(=O)C(C)SC(=S)N3CCCC3)c(O)ccc12
InChIInChI=1S/C18H18BrNO4S2/c1-9-11-5-6-12(21)13(16(11)24-17(23)14(9)19)15(22)10(2)26-18(25)20-7-3-4-8-20/h5-6,10,21H,3-4,7-8H2,1-2H3
InChIKeyVNVJKNMDNWOMSC-UHFFFAOYSA-N
XLogP4.25
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 ≤ 54.25
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

CID 10004193
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CID 10026465
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CID 10075177
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CID 10319700
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CID 10323124
CID 10323124
CID 10342632
CID 10342632
CID 10456840
CID 10456840
CID 10459526
CID 10459526
CID 11756700
CID 11756700
CID 7606919
CID 7606919
CID 8818136
CID 8818136
CID 10006605
CID 10006605

Frequently Asked Questions

What is the IUPAC name of [1-(3-bromo-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate?
The IUPAC name of [1-(3-bromo-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate (CID 10434184) is [1-(3-bromo-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate.
What is the SMILES notation for [1-(3-bromo-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate?
The canonical SMILES for [1-(3-bromo-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate is Cc1c(Br)c(=O)oc2c(C(=O)C(C)SC(=S)N3CCCC3)c(O)ccc12.
What is the InChIKey of [1-(3-bromo-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate?
The InChIKey is VNVJKNMDNWOMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO4S2/c1-9-11-5-6-12(21)13(16(11)24-17(23)14(9)19)15(22)10(2)26-18(25)20-7-3-4-8-20/h5-6,10,21H,3-4,7-8H2,1-2H3.
What are the key properties of [1-(3-bromo-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate?
[1-(3-bromo-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate has a molecular weight of 456.38 g/mol, XLogP of 4.25, 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] pyrrolidine-1-carbodithioate is sourced from PubChem (CID 10434184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).