3-[2-(4-chlorophenyl)sulfanylacetyl]chromen-2-one

C17H11ClO3S — CID 975388

IUPAC3-[2-(4-chlorophenyl)sulfanylacetyl]chromen-2-one
SMILESO=C(CSc1ccc(Cl)cc1)c1cc2ccccc2oc1=O
InChIInChI=1S/C17H11ClO3S/c18-12-5-7-13(8-6-12)22-10-15(19)14-9-11-3-1-2-4-16(11)21-17(14)20/h1-9H,10H2
InChIKeyOMMPQUPYEGNCEE-UHFFFAOYSA-N
MW330.79 g/mol
LogP4.42
Rot. Bonds4

About 3-[2-(4-chlorophenyl)sulfanylacetyl]chromen-2-one

3-[2-(4-chlorophenyl)sulfanylacetyl]chromen-2-one (PubChem CID 975388) has the molecular formula C17H11ClO3S and a molecular weight of 330.79 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)sulfanylacetyl]chromen-2-one.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)sulfanylacetyl]chromen-2-one
PubChem CID975388
Molecular FormulaC17H11ClO3S
Molecular Weight330.79 g/mol
Exact Mass330.01
IUPAC Name3-[2-(4-chlorophenyl)sulfanylacetyl]chromen-2-one
SMILESO=C(CSc1ccc(Cl)cc1)c1cc2ccccc2oc1=O
InChIInChI=1S/C17H11ClO3S/c18-12-5-7-13(8-6-12)22-10-15(19)14-9-11-3-1-2-4-16(11)21-17(14)20/h1-9H,10H2
InChIKeyOMMPQUPYEGNCEE-UHFFFAOYSA-N
XLogP4.42
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.79
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)sulfanylacetyl]chromen-2-one?
The IUPAC name of 3-[2-(4-chlorophenyl)sulfanylacetyl]chromen-2-one (CID 975388) is 3-[2-(4-chlorophenyl)sulfanylacetyl]chromen-2-one.
What is the SMILES notation for 3-[2-(4-chlorophenyl)sulfanylacetyl]chromen-2-one?
The canonical SMILES for 3-[2-(4-chlorophenyl)sulfanylacetyl]chromen-2-one is O=C(CSc1ccc(Cl)cc1)c1cc2ccccc2oc1=O.
What is the InChIKey of 3-[2-(4-chlorophenyl)sulfanylacetyl]chromen-2-one?
The InChIKey is OMMPQUPYEGNCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClO3S/c18-12-5-7-13(8-6-12)22-10-15(19)14-9-11-3-1-2-4-16(11)21-17(14)20/h1-9H,10H2.
What are the key properties of 3-[2-(4-chlorophenyl)sulfanylacetyl]chromen-2-one?
3-[2-(4-chlorophenyl)sulfanylacetyl]chromen-2-one has a molecular weight of 330.79 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)sulfanylacetyl]chromen-2-one is sourced from PubChem (CID 975388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).