3-propanethioyl-3,4,9,10-tetrahydro-1H-benzo[g]isochromene-5,8-dione

C16H16O3S — CID 18932662

IUPAC3-propanethioyl-3,4,9,10-tetrahydro-1H-benzo[g]isochromene-5,8-dione
SMILESCCC(=S)C1CC2=C(CO1)CC1=C(C=CC(=O)C1)C2=O
InChIInChI=1S/C16H16O3S/c1-2-15(20)14-7-13-10(8-19-14)5-9-6-11(17)3-4-12(9)16(13)18/h3-4,14H,2,5-8H2,1H3
InChIKeyAUDAGMCATINVHG-UHFFFAOYSA-N
MW288.37 g/mol
LogP2.65
Rot. Bonds2

About 3-propanethioyl-3,4,9,10-tetrahydro-1H-benzo[g]isochromene-5,8-dione

3-propanethioyl-3,4,9,10-tetrahydro-1H-benzo[g]isochromene-5,8-dione (PubChem CID 18932662) has the molecular formula C16H16O3S and a molecular weight of 288.37 g/mol. Its IUPAC name is 3-propanethioyl-3,4,9,10-tetrahydro-1H-benzo[g]isochromene-5,8-dione.

Molecular Properties

Compound Name3-propanethioyl-3,4,9,10-tetrahydro-1H-benzo[g]isochromene-5,8-dione
PubChem CID18932662
Molecular FormulaC16H16O3S
Molecular Weight288.37 g/mol
Exact Mass288.08
IUPAC Name3-propanethioyl-3,4,9,10-tetrahydro-1H-benzo[g]isochromene-5,8-dione
SMILESCCC(=S)C1CC2=C(CO1)CC1=C(C=CC(=O)C1)C2=O
InChIInChI=1S/C16H16O3S/c1-2-15(20)14-7-13-10(8-19-14)5-9-6-11(17)3-4-12(9)16(13)18/h3-4,14H,2,5-8H2,1H3
InChIKeyAUDAGMCATINVHG-UHFFFAOYSA-N
XLogP2.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-propanethioyl-3,4,9,10-tetrahydro-1H-benzo[g]isochromene-5,8-dione?
The IUPAC name of 3-propanethioyl-3,4,9,10-tetrahydro-1H-benzo[g]isochromene-5,8-dione (CID 18932662) is 3-propanethioyl-3,4,9,10-tetrahydro-1H-benzo[g]isochromene-5,8-dione.
What is the SMILES notation for 3-propanethioyl-3,4,9,10-tetrahydro-1H-benzo[g]isochromene-5,8-dione?
The canonical SMILES for 3-propanethioyl-3,4,9,10-tetrahydro-1H-benzo[g]isochromene-5,8-dione is CCC(=S)C1CC2=C(CO1)CC1=C(C=CC(=O)C1)C2=O.
What is the InChIKey of 3-propanethioyl-3,4,9,10-tetrahydro-1H-benzo[g]isochromene-5,8-dione?
The InChIKey is AUDAGMCATINVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3S/c1-2-15(20)14-7-13-10(8-19-14)5-9-6-11(17)3-4-12(9)16(13)18/h3-4,14H,2,5-8H2,1H3.
What are the key properties of 3-propanethioyl-3,4,9,10-tetrahydro-1H-benzo[g]isochromene-5,8-dione?
3-propanethioyl-3,4,9,10-tetrahydro-1H-benzo[g]isochromene-5,8-dione has a molecular weight of 288.37 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propanethioyl-3,4,9,10-tetrahydro-1H-benzo[g]isochromene-5,8-dione is sourced from PubChem (CID 18932662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).