3-[2-(2-aminophenyl)sulfanylacetyl]chromen-2-one

C17H13NO3S — CID 8553851

IUPAC3-[2-(2-aminophenyl)sulfanylacetyl]chromen-2-one
SMILESNc1ccccc1SCC(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C17H13NO3S/c18-13-6-2-4-8-16(13)22-10-14(19)12-9-11-5-1-3-7-15(11)21-17(12)20/h1-9H,10,18H2
InChIKeyXYRZJCYTBIELJG-UHFFFAOYSA-N
MW311.36 g/mol
LogP3.35
Rot. Bonds4

About 3-[2-(2-aminophenyl)sulfanylacetyl]chromen-2-one

3-[2-(2-aminophenyl)sulfanylacetyl]chromen-2-one (PubChem CID 8553851) has the molecular formula C17H13NO3S and a molecular weight of 311.36 g/mol. Its IUPAC name is 3-[2-(2-aminophenyl)sulfanylacetyl]chromen-2-one.

Molecular Properties

Compound Name3-[2-(2-aminophenyl)sulfanylacetyl]chromen-2-one
PubChem CID8553851
Molecular FormulaC17H13NO3S
Molecular Weight311.36 g/mol
Exact Mass311.06
IUPAC Name3-[2-(2-aminophenyl)sulfanylacetyl]chromen-2-one
SMILESNc1ccccc1SCC(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C17H13NO3S/c18-13-6-2-4-8-16(13)22-10-14(19)12-9-11-5-1-3-7-15(11)21-17(12)20/h1-9H,10,18H2
InChIKeyXYRZJCYTBIELJG-UHFFFAOYSA-N
XLogP3.35
TPSA73.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-aminophenyl)sulfanylacetyl]chromen-2-one?
The IUPAC name of 3-[2-(2-aminophenyl)sulfanylacetyl]chromen-2-one (CID 8553851) is 3-[2-(2-aminophenyl)sulfanylacetyl]chromen-2-one.
What is the SMILES notation for 3-[2-(2-aminophenyl)sulfanylacetyl]chromen-2-one?
The canonical SMILES for 3-[2-(2-aminophenyl)sulfanylacetyl]chromen-2-one is Nc1ccccc1SCC(=O)c1cc2ccccc2oc1=O.
What is the InChIKey of 3-[2-(2-aminophenyl)sulfanylacetyl]chromen-2-one?
The InChIKey is XYRZJCYTBIELJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO3S/c18-13-6-2-4-8-16(13)22-10-14(19)12-9-11-5-1-3-7-15(11)21-17(12)20/h1-9H,10,18H2.
What are the key properties of 3-[2-(2-aminophenyl)sulfanylacetyl]chromen-2-one?
3-[2-(2-aminophenyl)sulfanylacetyl]chromen-2-one has a molecular weight of 311.36 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-aminophenyl)sulfanylacetyl]chromen-2-one is sourced from PubChem (CID 8553851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).