(3S,3aS,5aS,9bS)-5a,9-dimethyl-3-[(4-methylphenyl)sulfanylmethyl]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione

C22H24O3S — CID 122188964

IUPAC(3S,3aS,5aS,9bS)-5a,9-dimethyl-3-[(4-methylphenyl)sulfanylmethyl]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione
SMILESCC1=C2[C@H]3OC(=O)[C@@H](CSc4ccc(C)cc4)[C@@H]3CC[C@@]2(C)C=CC1=O
InChIInChI=1S/C22H24O3S/c1-13-4-6-15(7-5-13)26-12-17-16-8-10-22(3)11-9-18(23)14(2)19(22)20(16)25-21(17)24/h4-7,9,11,16-17,20H,8,10,12H2,1-3H3/t16-,17-,20-,22-/m0/s1
InChIKeyOVWVSDFGRJRKNK-TZLLFPAYSA-N
MW368.50 g/mol
LogP4.50
Rot. Bonds3

About (3S,3aS,5aS,9bS)-5a,9-dimethyl-3-[(4-methylphenyl)sulfanylmethyl]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione

(3S,3aS,5aS,9bS)-5a,9-dimethyl-3-[(4-methylphenyl)sulfanylmethyl]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione (PubChem CID 122188964) has the molecular formula C22H24O3S and a molecular weight of 368.50 g/mol. Its IUPAC name is (3S,3aS,5aS,9bS)-5a,9-dimethyl-3-[(4-methylphenyl)sulfanylmethyl]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione.

Molecular Properties

Compound Name(3S,3aS,5aS,9bS)-5a,9-dimethyl-3-[(4-methylphenyl)sulfanylmethyl]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione
PubChem CID122188964
Molecular FormulaC22H24O3S
Molecular Weight368.50 g/mol
Exact Mass368.14
IUPAC Name(3S,3aS,5aS,9bS)-5a,9-dimethyl-3-[(4-methylphenyl)sulfanylmethyl]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione
SMILESCC1=C2[C@H]3OC(=O)[C@@H](CSc4ccc(C)cc4)[C@@H]3CC[C@@]2(C)C=CC1=O
InChIInChI=1S/C22H24O3S/c1-13-4-6-15(7-5-13)26-12-17-16-8-10-22(3)11-9-18(23)14(2)19(22)20(16)25-21(17)24/h4-7,9,11,16-17,20H,8,10,12H2,1-3H3/t16-,17-,20-,22-/m0/s1
InChIKeyOVWVSDFGRJRKNK-TZLLFPAYSA-N
XLogP4.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S,3aS,5aS,9bS)-5a,9-dimethyl-3-[(4-methylphenyl)sulfanylmethyl]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,5aS,9bS)-5a,9-dimethyl-3-[(4-methylphenyl)sulfanylmethyl]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione?
The IUPAC name of (3S,3aS,5aS,9bS)-5a,9-dimethyl-3-[(4-methylphenyl)sulfanylmethyl]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione (CID 122188964) is (3S,3aS,5aS,9bS)-5a,9-dimethyl-3-[(4-methylphenyl)sulfanylmethyl]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione.
What is the SMILES notation for (3S,3aS,5aS,9bS)-5a,9-dimethyl-3-[(4-methylphenyl)sulfanylmethyl]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione?
The canonical SMILES for (3S,3aS,5aS,9bS)-5a,9-dimethyl-3-[(4-methylphenyl)sulfanylmethyl]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione is CC1=C2[C@H]3OC(=O)[C@@H](CSc4ccc(C)cc4)[C@@H]3CC[C@@]2(C)C=CC1=O.
What is the InChIKey of (3S,3aS,5aS,9bS)-5a,9-dimethyl-3-[(4-methylphenyl)sulfanylmethyl]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione?
The InChIKey is OVWVSDFGRJRKNK-TZLLFPAYSA-N. The full InChI is InChI=1S/C22H24O3S/c1-13-4-6-15(7-5-13)26-12-17-16-8-10-22(3)11-9-18(23)14(2)19(22)20(16)25-21(17)24/h4-7,9,11,16-17,20H,8,10,12H2,1-3H3/t16-,17-,20-,22-/m0/s1.
What are the key properties of (3S,3aS,5aS,9bS)-5a,9-dimethyl-3-[(4-methylphenyl)sulfanylmethyl]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione?
(3S,3aS,5aS,9bS)-5a,9-dimethyl-3-[(4-methylphenyl)sulfanylmethyl]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione has a molecular weight of 368.50 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,5aS,9bS)-5a,9-dimethyl-3-[(4-methylphenyl)sulfanylmethyl]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione is sourced from PubChem (CID 122188964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).