[1-(6-bromo-3-butyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate

C22H28BrNO4S2 — CID 10075177

IUPAC[1-(6-bromo-3-butyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate
SMILESCCCCc1c(C)c2cc(Br)c(O)c(C(=O)C(C)SC(=S)N(CC)CC)c2oc1=O
InChIInChI=1S/C22H28BrNO4S2/c1-6-9-10-14-12(4)15-11-16(23)19(26)17(20(15)28-21(14)27)18(25)13(5)30-22(29)24(7-2)8-3/h11,13,26H,6-10H2,1-5H3
InChIKeyRHCQQNNVJNQHKG-UHFFFAOYSA-N
MW514.51 g/mol
LogP5.84
Rot. Bonds8

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

[1-(6-bromo-3-butyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate (PubChem CID 10075177) has the molecular formula C22H28BrNO4S2 and a molecular weight of 514.51 g/mol. Its IUPAC name is [1-(6-bromo-3-butyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name[1-(6-bromo-3-butyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate
PubChem CID10075177
Molecular FormulaC22H28BrNO4S2
Molecular Weight514.51 g/mol
Exact Mass513.06
IUPAC Name[1-(6-bromo-3-butyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate
SMILESCCCCc1c(C)c2cc(Br)c(O)c(C(=O)C(C)SC(=S)N(CC)CC)c2oc1=O
InChIInChI=1S/C22H28BrNO4S2/c1-6-9-10-14-12(4)15-11-16(23)19(26)17(20(15)28-21(14)27)18(25)13(5)30-22(29)24(7-2)8-3/h11,13,26H,6-10H2,1-5H3
InChIKeyRHCQQNNVJNQHKG-UHFFFAOYSA-N
XLogP5.84
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.51
LogP ≤ 55.84
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] N,N-diethylcarbamodithioate?
The IUPAC name of [1-(6-bromo-3-butyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate (CID 10075177) is [1-(6-bromo-3-butyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate.
What is the SMILES notation for [1-(6-bromo-3-butyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate?
The canonical SMILES for [1-(6-bromo-3-butyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate is CCCCc1c(C)c2cc(Br)c(O)c(C(=O)C(C)SC(=S)N(CC)CC)c2oc1=O.
What is the InChIKey of [1-(6-bromo-3-butyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate?
The InChIKey is RHCQQNNVJNQHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrNO4S2/c1-6-9-10-14-12(4)15-11-16(23)19(26)17(20(15)28-21(14)27)18(25)13(5)30-22(29)24(7-2)8-3/h11,13,26H,6-10H2,1-5H3.
What are the key properties of [1-(6-bromo-3-butyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate?
[1-(6-bromo-3-butyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate has a molecular weight of 514.51 g/mol, XLogP of 5.84, 8 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] N,N-diethylcarbamodithioate is sourced from PubChem (CID 10075177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).