[3-(3-bromophenyl)sulfanylcarbonyl-2-oxochromen-6-yl]methyl acetate

C19H13BrO5S — CID 25187641

IUPAC[3-(3-bromophenyl)sulfanylcarbonyl-2-oxochromen-6-yl]methyl acetate
SMILESCC(=O)OCc1ccc2oc(=O)c(C(=O)Sc3cccc(Br)c3)cc2c1
InChIInChI=1S/C19H13BrO5S/c1-11(21)24-10-12-5-6-17-13(7-12)8-16(18(22)25-17)19(23)26-15-4-2-3-14(20)9-15/h2-9H,10H2,1H3
InChIKeyABYICJVCPWRGOD-UHFFFAOYSA-N
MW433.28 g/mol
LogP4.55
Rot. Bonds4

About [3-(3-bromophenyl)sulfanylcarbonyl-2-oxochromen-6-yl]methyl acetate

[3-(3-bromophenyl)sulfanylcarbonyl-2-oxochromen-6-yl]methyl acetate (PubChem CID 25187641) has the molecular formula C19H13BrO5S and a molecular weight of 433.28 g/mol. Its IUPAC name is [3-(3-bromophenyl)sulfanylcarbonyl-2-oxochromen-6-yl]methyl acetate.

Molecular Properties

Compound Name[3-(3-bromophenyl)sulfanylcarbonyl-2-oxochromen-6-yl]methyl acetate
PubChem CID25187641
Molecular FormulaC19H13BrO5S
Molecular Weight433.28 g/mol
Exact Mass431.97
IUPAC Name[3-(3-bromophenyl)sulfanylcarbonyl-2-oxochromen-6-yl]methyl acetate
SMILESCC(=O)OCc1ccc2oc(=O)c(C(=O)Sc3cccc(Br)c3)cc2c1
InChIInChI=1S/C19H13BrO5S/c1-11(21)24-10-12-5-6-17-13(7-12)8-16(18(22)25-17)19(23)26-15-4-2-3-14(20)9-15/h2-9H,10H2,1H3
InChIKeyABYICJVCPWRGOD-UHFFFAOYSA-N
XLogP4.55
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.28
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-methylphenyl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate
CID 123409803
(3-fluorophenyl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate
CID 71502784
(2-cyanophenyl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate
CID 86720174
6-(butanoyloxymethyl)-2-oxochromene-3-carboxylic acid
CID 10541491
S-methyl 6-(chloromethyl)-2-oxochromene-3-carbothioate
CID 18681666
ethyl 6-bromo-2-oxochromene-3-carboxylate
CID 691747
(5-chlorocyclohexa-1,5-dien-1-yl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate
CID 144511532
(3-carbonochloridoyl-2-oxochromen-6-yl)methyl pentanoate
CID 25188728
[6-(acetyloxymethyl)naphthalen-2-yl]methyl acetate
CID 57059015
[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate
CID 170319662
S-(3-bromophenyl) ethanethioate
CID 71374837
[4-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]phenyl] 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate
CID 170567445

Frequently Asked Questions

What is the IUPAC name of [3-(3-bromophenyl)sulfanylcarbonyl-2-oxochromen-6-yl]methyl acetate?
The IUPAC name of [3-(3-bromophenyl)sulfanylcarbonyl-2-oxochromen-6-yl]methyl acetate (CID 25187641) is [3-(3-bromophenyl)sulfanylcarbonyl-2-oxochromen-6-yl]methyl acetate.
What is the SMILES notation for [3-(3-bromophenyl)sulfanylcarbonyl-2-oxochromen-6-yl]methyl acetate?
The canonical SMILES for [3-(3-bromophenyl)sulfanylcarbonyl-2-oxochromen-6-yl]methyl acetate is CC(=O)OCc1ccc2oc(=O)c(C(=O)Sc3cccc(Br)c3)cc2c1.
What is the InChIKey of [3-(3-bromophenyl)sulfanylcarbonyl-2-oxochromen-6-yl]methyl acetate?
The InChIKey is ABYICJVCPWRGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrO5S/c1-11(21)24-10-12-5-6-17-13(7-12)8-16(18(22)25-17)19(23)26-15-4-2-3-14(20)9-15/h2-9H,10H2,1H3.
What are the key properties of [3-(3-bromophenyl)sulfanylcarbonyl-2-oxochromen-6-yl]methyl acetate?
[3-(3-bromophenyl)sulfanylcarbonyl-2-oxochromen-6-yl]methyl acetate has a molecular weight of 433.28 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-bromophenyl)sulfanylcarbonyl-2-oxochromen-6-yl]methyl acetate is sourced from PubChem (CID 25187641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).