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

C22H23BrO3S — CID 122188965

IUPAC(3S,3aS,5aS,9bS)-3-[(4-bromo-2-methylphenyl)sulfanylmethyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione
SMILESCC1=C2[C@H]3OC(=O)[C@@H](CSc4ccc(Br)cc4C)[C@@H]3CC[C@@]2(C)C=CC1=O
InChIInChI=1S/C22H23BrO3S/c1-12-10-14(23)4-5-18(12)27-11-16-15-6-8-22(3)9-7-17(24)13(2)19(22)20(15)26-21(16)25/h4-5,7,9-10,15-16,20H,6,8,11H2,1-3H3/t15-,16-,20-,22-/m0/s1
InChIKeyOFDOQPPUXPVXKG-RDAXPCIFSA-N
MW447.39 g/mol
LogP5.26
Rot. Bonds3

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

(3S,3aS,5aS,9bS)-3-[(4-bromo-2-methylphenyl)sulfanylmethyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione (PubChem CID 122188965) has the molecular formula C22H23BrO3S and a molecular weight of 447.39 g/mol. Its IUPAC name is (3S,3aS,5aS,9bS)-3-[(4-bromo-2-methylphenyl)sulfanylmethyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione.

Molecular Properties

Compound Name(3S,3aS,5aS,9bS)-3-[(4-bromo-2-methylphenyl)sulfanylmethyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione
PubChem CID122188965
Molecular FormulaC22H23BrO3S
Molecular Weight447.39 g/mol
Exact Mass446.06
IUPAC Name(3S,3aS,5aS,9bS)-3-[(4-bromo-2-methylphenyl)sulfanylmethyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione
SMILESCC1=C2[C@H]3OC(=O)[C@@H](CSc4ccc(Br)cc4C)[C@@H]3CC[C@@]2(C)C=CC1=O
InChIInChI=1S/C22H23BrO3S/c1-12-10-14(23)4-5-18(12)27-11-16-15-6-8-22(3)9-7-17(24)13(2)19(22)20(15)26-21(16)25/h4-5,7,9-10,15-16,20H,6,8,11H2,1-3H3/t15-,16-,20-,22-/m0/s1
InChIKeyOFDOQPPUXPVXKG-RDAXPCIFSA-N
XLogP5.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.39
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S,3aS,5aS,9bS)-3-[(4-bromo-2-methylphenyl)sulfanylmethyl]-5a,9-dimethyl-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)-3-[(4-bromo-2-methylphenyl)sulfanylmethyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione?
The IUPAC name of (3S,3aS,5aS,9bS)-3-[(4-bromo-2-methylphenyl)sulfanylmethyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione (CID 122188965) is (3S,3aS,5aS,9bS)-3-[(4-bromo-2-methylphenyl)sulfanylmethyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione.
What is the SMILES notation for (3S,3aS,5aS,9bS)-3-[(4-bromo-2-methylphenyl)sulfanylmethyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione?
The canonical SMILES for (3S,3aS,5aS,9bS)-3-[(4-bromo-2-methylphenyl)sulfanylmethyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione is CC1=C2[C@H]3OC(=O)[C@@H](CSc4ccc(Br)cc4C)[C@@H]3CC[C@@]2(C)C=CC1=O.
What is the InChIKey of (3S,3aS,5aS,9bS)-3-[(4-bromo-2-methylphenyl)sulfanylmethyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione?
The InChIKey is OFDOQPPUXPVXKG-RDAXPCIFSA-N. The full InChI is InChI=1S/C22H23BrO3S/c1-12-10-14(23)4-5-18(12)27-11-16-15-6-8-22(3)9-7-17(24)13(2)19(22)20(15)26-21(16)25/h4-5,7,9-10,15-16,20H,6,8,11H2,1-3H3/t15-,16-,20-,22-/m0/s1.
What are the key properties of (3S,3aS,5aS,9bS)-3-[(4-bromo-2-methylphenyl)sulfanylmethyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione?
(3S,3aS,5aS,9bS)-3-[(4-bromo-2-methylphenyl)sulfanylmethyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione has a molecular weight of 447.39 g/mol, XLogP of 5.26, 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)-3-[(4-bromo-2-methylphenyl)sulfanylmethyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione is sourced from PubChem (CID 122188965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).