[1-(5-bromoindole-1-carbothioyl)sulfanyl-2-methyl-1-oxopropan-2-yl] acetate

C15H14BrNO3S2 — CID 146297923

IUPAC[1-(5-bromoindole-1-carbothioyl)sulfanyl-2-methyl-1-oxopropan-2-yl] acetate
SMILESCC(=O)OC(C)(C)C(=O)SC(=S)n1ccc2cc(Br)ccc21
InChIInChI=1S/C15H14BrNO3S2/c1-9(18)20-15(2,3)13(19)22-14(21)17-7-6-10-8-11(16)4-5-12(10)17/h4-8H,1-3H3
InChIKeyBSNDZBZYGIQYQD-UHFFFAOYSA-N
MW400.32 g/mol
LogP4.14
Rot. Bonds2

About [1-(5-bromoindole-1-carbothioyl)sulfanyl-2-methyl-1-oxopropan-2-yl] acetate

[1-(5-bromoindole-1-carbothioyl)sulfanyl-2-methyl-1-oxopropan-2-yl] acetate (PubChem CID 146297923) has the molecular formula C15H14BrNO3S2 and a molecular weight of 400.32 g/mol. Its IUPAC name is [1-(5-bromoindole-1-carbothioyl)sulfanyl-2-methyl-1-oxopropan-2-yl] acetate.

Molecular Properties

Compound Name[1-(5-bromoindole-1-carbothioyl)sulfanyl-2-methyl-1-oxopropan-2-yl] acetate
PubChem CID146297923
Molecular FormulaC15H14BrNO3S2
Molecular Weight400.32 g/mol
Exact Mass398.96
IUPAC Name[1-(5-bromoindole-1-carbothioyl)sulfanyl-2-methyl-1-oxopropan-2-yl] acetate
SMILESCC(=O)OC(C)(C)C(=O)SC(=S)n1ccc2cc(Br)ccc21
InChIInChI=1S/C15H14BrNO3S2/c1-9(18)20-15(2,3)13(19)22-14(21)17-7-6-10-8-11(16)4-5-12(10)17/h4-8H,1-3H3
InChIKeyBSNDZBZYGIQYQD-UHFFFAOYSA-N
XLogP4.14
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.32
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(5-bromoindole-1-carbothioyl)sulfanyl-2-methyl-1-oxopropan-2-yl] acetate?
The IUPAC name of [1-(5-bromoindole-1-carbothioyl)sulfanyl-2-methyl-1-oxopropan-2-yl] acetate (CID 146297923) is [1-(5-bromoindole-1-carbothioyl)sulfanyl-2-methyl-1-oxopropan-2-yl] acetate.
What is the SMILES notation for [1-(5-bromoindole-1-carbothioyl)sulfanyl-2-methyl-1-oxopropan-2-yl] acetate?
The canonical SMILES for [1-(5-bromoindole-1-carbothioyl)sulfanyl-2-methyl-1-oxopropan-2-yl] acetate is CC(=O)OC(C)(C)C(=O)SC(=S)n1ccc2cc(Br)ccc21.
What is the InChIKey of [1-(5-bromoindole-1-carbothioyl)sulfanyl-2-methyl-1-oxopropan-2-yl] acetate?
The InChIKey is BSNDZBZYGIQYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO3S2/c1-9(18)20-15(2,3)13(19)22-14(21)17-7-6-10-8-11(16)4-5-12(10)17/h4-8H,1-3H3.
What are the key properties of [1-(5-bromoindole-1-carbothioyl)sulfanyl-2-methyl-1-oxopropan-2-yl] acetate?
[1-(5-bromoindole-1-carbothioyl)sulfanyl-2-methyl-1-oxopropan-2-yl] acetate has a molecular weight of 400.32 g/mol, XLogP of 4.14, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-bromoindole-1-carbothioyl)sulfanyl-2-methyl-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 146297923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).