1-(4-methylsulfanylphenyl)-4,5-dihydro-3aH-benzo[e][1]benzofuran-2-one

C19H16O2S — CID 10990488

IUPAC1-(4-methylsulfanylphenyl)-4,5-dihydro-3aH-benzo[e][1]benzofuran-2-one
SMILESCSc1ccc(C2=C3c4ccccc4CCC3OC2=O)cc1
InChIInChI=1S/C19H16O2S/c1-22-14-9-6-13(7-10-14)17-18-15-5-3-2-4-12(15)8-11-16(18)21-19(17)20/h2-7,9-10,16H,8,11H2,1H3
InChIKeySXTSFBHTDSDNGL-UHFFFAOYSA-N
MW308.40 g/mol
LogP4.19
Rot. Bonds2

About 1-(4-methylsulfanylphenyl)-4,5-dihydro-3aH-benzo[e][1]benzofuran-2-one

1-(4-methylsulfanylphenyl)-4,5-dihydro-3aH-benzo[e][1]benzofuran-2-one (PubChem CID 10990488) has the molecular formula C19H16O2S and a molecular weight of 308.40 g/mol. Its IUPAC name is 1-(4-methylsulfanylphenyl)-4,5-dihydro-3aH-benzo[e][1]benzofuran-2-one.

Molecular Properties

Compound Name1-(4-methylsulfanylphenyl)-4,5-dihydro-3aH-benzo[e][1]benzofuran-2-one
PubChem CID10990488
Molecular FormulaC19H16O2S
Molecular Weight308.40 g/mol
Exact Mass308.09
IUPAC Name1-(4-methylsulfanylphenyl)-4,5-dihydro-3aH-benzo[e][1]benzofuran-2-one
SMILESCSc1ccc(C2=C3c4ccccc4CCC3OC2=O)cc1
InChIInChI=1S/C19H16O2S/c1-22-14-9-6-13(7-10-14)17-18-15-5-3-2-4-12(15)8-11-16(18)21-19(17)20/h2-7,9-10,16H,8,11H2,1H3
InChIKeySXTSFBHTDSDNGL-UHFFFAOYSA-N
XLogP4.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfanylphenyl)-4,5-dihydro-3aH-benzo[e][1]benzofuran-2-one?
The IUPAC name of 1-(4-methylsulfanylphenyl)-4,5-dihydro-3aH-benzo[e][1]benzofuran-2-one (CID 10990488) is 1-(4-methylsulfanylphenyl)-4,5-dihydro-3aH-benzo[e][1]benzofuran-2-one.
What is the SMILES notation for 1-(4-methylsulfanylphenyl)-4,5-dihydro-3aH-benzo[e][1]benzofuran-2-one?
The canonical SMILES for 1-(4-methylsulfanylphenyl)-4,5-dihydro-3aH-benzo[e][1]benzofuran-2-one is CSc1ccc(C2=C3c4ccccc4CCC3OC2=O)cc1.
What is the InChIKey of 1-(4-methylsulfanylphenyl)-4,5-dihydro-3aH-benzo[e][1]benzofuran-2-one?
The InChIKey is SXTSFBHTDSDNGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O2S/c1-22-14-9-6-13(7-10-14)17-18-15-5-3-2-4-12(15)8-11-16(18)21-19(17)20/h2-7,9-10,16H,8,11H2,1H3.
What are the key properties of 1-(4-methylsulfanylphenyl)-4,5-dihydro-3aH-benzo[e][1]benzofuran-2-one?
1-(4-methylsulfanylphenyl)-4,5-dihydro-3aH-benzo[e][1]benzofuran-2-one has a molecular weight of 308.40 g/mol, XLogP of 4.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfanylphenyl)-4,5-dihydro-3aH-benzo[e][1]benzofuran-2-one is sourced from PubChem (CID 10990488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).