2-(4-sulfanylphenyl)benzo[h]chromen-4-one

C19H12O2S — CID 155530194

IUPAC2-(4-sulfanylphenyl)benzo[h]chromen-4-one
SMILESO=c1cc(-c2ccc(S)cc2)oc2c1ccc1ccccc12
InChIInChI=1S/C19H12O2S/c20-17-11-18(13-5-8-14(22)9-6-13)21-19-15-4-2-1-3-12(15)7-10-16(17)19/h1-11,22H
InChIKeyQLRIYAKCBKFPCG-UHFFFAOYSA-N
MW304.37 g/mol
LogP4.90
Rot. Bonds1

About 2-(4-sulfanylphenyl)benzo[h]chromen-4-one

2-(4-sulfanylphenyl)benzo[h]chromen-4-one (PubChem CID 155530194) has the molecular formula C19H12O2S and a molecular weight of 304.37 g/mol. Its IUPAC name is 2-(4-sulfanylphenyl)benzo[h]chromen-4-one.

Molecular Properties

Compound Name2-(4-sulfanylphenyl)benzo[h]chromen-4-one
PubChem CID155530194
Molecular FormulaC19H12O2S
Molecular Weight304.37 g/mol
Exact Mass304.06
IUPAC Name2-(4-sulfanylphenyl)benzo[h]chromen-4-one
SMILESO=c1cc(-c2ccc(S)cc2)oc2c1ccc1ccccc12
InChIInChI=1S/C19H12O2S/c20-17-11-18(13-5-8-14(22)9-6-13)21-19-15-4-2-1-3-12(15)7-10-16(17)19/h1-11,22H
InChIKeyQLRIYAKCBKFPCG-UHFFFAOYSA-N
XLogP4.90
TPSA30.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-sulfanylphenyl)benzo[h]chromen-4-one?
The IUPAC name of 2-(4-sulfanylphenyl)benzo[h]chromen-4-one (CID 155530194) is 2-(4-sulfanylphenyl)benzo[h]chromen-4-one.
What is the SMILES notation for 2-(4-sulfanylphenyl)benzo[h]chromen-4-one?
The canonical SMILES for 2-(4-sulfanylphenyl)benzo[h]chromen-4-one is O=c1cc(-c2ccc(S)cc2)oc2c1ccc1ccccc12.
What is the InChIKey of 2-(4-sulfanylphenyl)benzo[h]chromen-4-one?
The InChIKey is QLRIYAKCBKFPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12O2S/c20-17-11-18(13-5-8-14(22)9-6-13)21-19-15-4-2-1-3-12(15)7-10-16(17)19/h1-11,22H.
What are the key properties of 2-(4-sulfanylphenyl)benzo[h]chromen-4-one?
2-(4-sulfanylphenyl)benzo[h]chromen-4-one has a molecular weight of 304.37 g/mol, XLogP of 4.90, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-sulfanylphenyl)benzo[h]chromen-4-one is sourced from PubChem (CID 155530194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).