[2-(4-bromophenyl)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate

C16H12BrNO5S — CID 7992512

IUPAC[2-(4-bromophenyl)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
SMILESO=C(CSc1ccccc1[N+](=O)[O-])OCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H12BrNO5S/c17-12-7-5-11(6-8-12)14(19)9-23-16(20)10-24-15-4-2-1-3-13(15)18(21)22/h1-8H,9-10H2
InChIKeyOEDFSPBKFAWNNU-UHFFFAOYSA-N
MW410.25 g/mol
LogP3.88
Rot. Bonds7

About [2-(4-bromophenyl)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate

[2-(4-bromophenyl)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate (PubChem CID 7992512) has the molecular formula C16H12BrNO5S and a molecular weight of 410.25 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
PubChem CID7992512
Molecular FormulaC16H12BrNO5S
Molecular Weight410.25 g/mol
Exact Mass408.96
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
SMILESO=C(CSc1ccccc1[N+](=O)[O-])OCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H12BrNO5S/c17-12-7-5-11(6-8-12)14(19)9-23-16(20)10-24-15-4-2-1-3-13(15)18(21)22/h1-8H,9-10H2
InChIKeyOEDFSPBKFAWNNU-UHFFFAOYSA-N
XLogP3.88
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.25
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(4-acetylanilino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992506
[2-(4-bromophenyl)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 2343386
[2-oxo-2-(pentan-3-ylamino)ethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992231
[2-(4-bromophenyl)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3950849
[2-(4-bromophenyl)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 1159318
methyl 4-[[2-(2-nitrophenyl)sulfanylacetyl]oxymethyl]benzoate
CID 7992365
4-[2-(2-nitrophenyl)sulfanylacetyl]benzonitrile
CID 43801539
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992163
[2-(4-bromophenyl)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 3551788
[2-(3-methylanilino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992397
ethyl 2-(4-benzoyl-2-nitrophenyl)sulfanylacetate
CID 26471864
1-(2-nitrophenyl)sulfanylpropan-2-one
CID 822986

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate (CID 7992512) is [2-(4-bromophenyl)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate is O=C(CSc1ccccc1[N+](=O)[O-])OCC(=O)c1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate?
The InChIKey is OEDFSPBKFAWNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO5S/c17-12-7-5-11(6-8-12)14(19)9-23-16(20)10-24-15-4-2-1-3-13(15)18(21)22/h1-8H,9-10H2.
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate?
[2-(4-bromophenyl)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate has a molecular weight of 410.25 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate is sourced from PubChem (CID 7992512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).