3-(4-amino-2-bromophenyl)sulfanyloxolan-2-one

C10H10BrNO2S — CID 82841282

IUPAC3-(4-amino-2-bromophenyl)sulfanyloxolan-2-one
SMILESNc1ccc(SC2CCOC2=O)c(Br)c1
InChIInChI=1S/C10H10BrNO2S/c11-7-5-6(12)1-2-8(7)15-9-3-4-14-10(9)13/h1-2,5,9H,3-4,12H2
InChIKeyDNNVGTSONXCYPY-UHFFFAOYSA-N
MW288.17 g/mol
LogP2.44
Rot. Bonds2

About 3-(4-amino-2-bromophenyl)sulfanyloxolan-2-one

3-(4-amino-2-bromophenyl)sulfanyloxolan-2-one (PubChem CID 82841282) has the molecular formula C10H10BrNO2S and a molecular weight of 288.17 g/mol. Its IUPAC name is 3-(4-amino-2-bromophenyl)sulfanyloxolan-2-one.

Molecular Properties

Compound Name3-(4-amino-2-bromophenyl)sulfanyloxolan-2-one
PubChem CID82841282
Molecular FormulaC10H10BrNO2S
Molecular Weight288.17 g/mol
Exact Mass286.96
IUPAC Name3-(4-amino-2-bromophenyl)sulfanyloxolan-2-one
SMILESNc1ccc(SC2CCOC2=O)c(Br)c1
InChIInChI=1S/C10H10BrNO2S/c11-7-5-6(12)1-2-8(7)15-9-3-4-14-10(9)13/h1-2,5,9H,3-4,12H2
InChIKeyDNNVGTSONXCYPY-UHFFFAOYSA-N
XLogP2.44
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.17
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-2-bromophenyl)sulfanyloxolan-2-one?
The IUPAC name of 3-(4-amino-2-bromophenyl)sulfanyloxolan-2-one (CID 82841282) is 3-(4-amino-2-bromophenyl)sulfanyloxolan-2-one.
What is the SMILES notation for 3-(4-amino-2-bromophenyl)sulfanyloxolan-2-one?
The canonical SMILES for 3-(4-amino-2-bromophenyl)sulfanyloxolan-2-one is Nc1ccc(SC2CCOC2=O)c(Br)c1.
What is the InChIKey of 3-(4-amino-2-bromophenyl)sulfanyloxolan-2-one?
The InChIKey is DNNVGTSONXCYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO2S/c11-7-5-6(12)1-2-8(7)15-9-3-4-14-10(9)13/h1-2,5,9H,3-4,12H2.
What are the key properties of 3-(4-amino-2-bromophenyl)sulfanyloxolan-2-one?
3-(4-amino-2-bromophenyl)sulfanyloxolan-2-one has a molecular weight of 288.17 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-2-bromophenyl)sulfanyloxolan-2-one is sourced from PubChem (CID 82841282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).