S-[4-(4-oxobenzo[h]chromen-2-yl)cyclohexyl] ethanethioate

C21H20O3S — CID 155534524

IUPACS-[4-(4-oxobenzo[h]chromen-2-yl)cyclohexyl] ethanethioate
SMILESCC(=O)SC1CCC(c2cc(=O)c3ccc4ccccc4c3o2)CC1
InChIInChI=1S/C21H20O3S/c1-13(22)25-16-9-6-15(7-10-16)20-12-19(23)18-11-8-14-4-2-3-5-17(14)21(18)24-20/h2-5,8,11-12,15-16H,6-7,9-10H2,1H3
InChIKeyFUWOOYFXEWDHNG-UHFFFAOYSA-N
MW352.46 g/mol
LogP5.25
Rot. Bonds2

About S-[4-(4-oxobenzo[h]chromen-2-yl)cyclohexyl] ethanethioate

S-[4-(4-oxobenzo[h]chromen-2-yl)cyclohexyl] ethanethioate (PubChem CID 155534524) has the molecular formula C21H20O3S and a molecular weight of 352.46 g/mol. Its IUPAC name is S-[4-(4-oxobenzo[h]chromen-2-yl)cyclohexyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(4-oxobenzo[h]chromen-2-yl)cyclohexyl] ethanethioate
PubChem CID155534524
Molecular FormulaC21H20O3S
Molecular Weight352.46 g/mol
Exact Mass352.11
IUPAC NameS-[4-(4-oxobenzo[h]chromen-2-yl)cyclohexyl] ethanethioate
SMILESCC(=O)SC1CCC(c2cc(=O)c3ccc4ccccc4c3o2)CC1
InChIInChI=1S/C21H20O3S/c1-13(22)25-16-9-6-15(7-10-16)20-12-19(23)18-11-8-14-4-2-3-5-17(14)21(18)24-20/h2-5,8,11-12,15-16H,6-7,9-10H2,1H3
InChIKeyFUWOOYFXEWDHNG-UHFFFAOYSA-N
XLogP5.25
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.46
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[4-(4-oxobenzo[h]chromen-2-yl)cyclohexyl] ethanethioate?
The IUPAC name of S-[4-(4-oxobenzo[h]chromen-2-yl)cyclohexyl] ethanethioate (CID 155534524) is S-[4-(4-oxobenzo[h]chromen-2-yl)cyclohexyl] ethanethioate.
What is the SMILES notation for S-[4-(4-oxobenzo[h]chromen-2-yl)cyclohexyl] ethanethioate?
The canonical SMILES for S-[4-(4-oxobenzo[h]chromen-2-yl)cyclohexyl] ethanethioate is CC(=O)SC1CCC(c2cc(=O)c3ccc4ccccc4c3o2)CC1.
What is the InChIKey of S-[4-(4-oxobenzo[h]chromen-2-yl)cyclohexyl] ethanethioate?
The InChIKey is FUWOOYFXEWDHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O3S/c1-13(22)25-16-9-6-15(7-10-16)20-12-19(23)18-11-8-14-4-2-3-5-17(14)21(18)24-20/h2-5,8,11-12,15-16H,6-7,9-10H2,1H3.
What are the key properties of S-[4-(4-oxobenzo[h]chromen-2-yl)cyclohexyl] ethanethioate?
S-[4-(4-oxobenzo[h]chromen-2-yl)cyclohexyl] ethanethioate has a molecular weight of 352.46 g/mol, XLogP of 5.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(4-oxobenzo[h]chromen-2-yl)cyclohexyl] ethanethioate is sourced from PubChem (CID 155534524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).