(3aS)-8-methoxy-3a-methyl-4,5-dihydro-2H-indeno[4,5-b][1]benzothiol-3-one

C17H16O2S — CID 59953130

IUPAC(3aS)-8-methoxy-3a-methyl-4,5-dihydro-2H-indeno[4,5-b][1]benzothiol-3-one
SMILESCOc1ccc2c3c(sc2c1)C1=CCC(=O)[C@@]1(C)CC3
InChIInChI=1S/C17H16O2S/c1-17-8-7-12-11-4-3-10(19-2)9-14(11)20-16(12)13(17)5-6-15(17)18/h3-5,9H,6-8H2,1-2H3/t17-/m0/s1
InChIKeyPKKZUSPMOUTQHR-KRWDZBQOSA-N
MW284.38 g/mol
LogP4.22
Rot. Bonds1

About (3aS)-8-methoxy-3a-methyl-4,5-dihydro-2H-indeno[4,5-b][1]benzothiol-3-one

(3aS)-8-methoxy-3a-methyl-4,5-dihydro-2H-indeno[4,5-b][1]benzothiol-3-one (PubChem CID 59953130) has the molecular formula C17H16O2S and a molecular weight of 284.38 g/mol. Its IUPAC name is (3aS)-8-methoxy-3a-methyl-4,5-dihydro-2H-indeno[4,5-b][1]benzothiol-3-one.

Molecular Properties

Compound Name(3aS)-8-methoxy-3a-methyl-4,5-dihydro-2H-indeno[4,5-b][1]benzothiol-3-one
PubChem CID59953130
Molecular FormulaC17H16O2S
Molecular Weight284.38 g/mol
Exact Mass284.09
IUPAC Name(3aS)-8-methoxy-3a-methyl-4,5-dihydro-2H-indeno[4,5-b][1]benzothiol-3-one
SMILESCOc1ccc2c3c(sc2c1)C1=CCC(=O)[C@@]1(C)CC3
InChIInChI=1S/C17H16O2S/c1-17-8-7-12-11-4-3-10(19-2)9-14(11)20-16(12)13(17)5-6-15(17)18/h3-5,9H,6-8H2,1-2H3/t17-/m0/s1
InChIKeyPKKZUSPMOUTQHR-KRWDZBQOSA-N
XLogP4.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aS)-8-methoxy-3a-methyl-4,5-dihydro-2H-indeno[4,5-b][1]benzothiol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aS)-8-methoxy-3a-methyl-4,5-dihydro-2H-indeno[4,5-b][1]benzothiol-3-one?
The IUPAC name of (3aS)-8-methoxy-3a-methyl-4,5-dihydro-2H-indeno[4,5-b][1]benzothiol-3-one (CID 59953130) is (3aS)-8-methoxy-3a-methyl-4,5-dihydro-2H-indeno[4,5-b][1]benzothiol-3-one.
What is the SMILES notation for (3aS)-8-methoxy-3a-methyl-4,5-dihydro-2H-indeno[4,5-b][1]benzothiol-3-one?
The canonical SMILES for (3aS)-8-methoxy-3a-methyl-4,5-dihydro-2H-indeno[4,5-b][1]benzothiol-3-one is COc1ccc2c3c(sc2c1)C1=CCC(=O)[C@@]1(C)CC3.
What is the InChIKey of (3aS)-8-methoxy-3a-methyl-4,5-dihydro-2H-indeno[4,5-b][1]benzothiol-3-one?
The InChIKey is PKKZUSPMOUTQHR-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H16O2S/c1-17-8-7-12-11-4-3-10(19-2)9-14(11)20-16(12)13(17)5-6-15(17)18/h3-5,9H,6-8H2,1-2H3/t17-/m0/s1.
What are the key properties of (3aS)-8-methoxy-3a-methyl-4,5-dihydro-2H-indeno[4,5-b][1]benzothiol-3-one?
(3aS)-8-methoxy-3a-methyl-4,5-dihydro-2H-indeno[4,5-b][1]benzothiol-3-one has a molecular weight of 284.38 g/mol, XLogP of 4.22, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-8-methoxy-3a-methyl-4,5-dihydro-2H-indeno[4,5-b][1]benzothiol-3-one is sourced from PubChem (CID 59953130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).