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

C21H21BrO3S — CID 122188961

IUPAC(3S,3aS,5aS,9bS)-3-[(2-bromophenyl)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](CSc4ccccc4Br)[C@@H]3CC[C@@]2(C)C=CC1=O
InChIInChI=1S/C21H21BrO3S/c1-12-16(23)8-10-21(2)9-7-13-14(20(24)25-19(13)18(12)21)11-26-17-6-4-3-5-15(17)22/h3-6,8,10,13-14,19H,7,9,11H2,1-2H3/t13-,14-,19-,21-/m0/s1
InChIKeyPUMGJEBWIKAAGM-UROBGFMISA-N
MW433.37 g/mol
LogP4.95
Rot. Bonds3

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

(3S,3aS,5aS,9bS)-3-[(2-bromophenyl)sulfanylmethyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione (PubChem CID 122188961) has the molecular formula C21H21BrO3S and a molecular weight of 433.37 g/mol. Its IUPAC name is (3S,3aS,5aS,9bS)-3-[(2-bromophenyl)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-[(2-bromophenyl)sulfanylmethyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione
PubChem CID122188961
Molecular FormulaC21H21BrO3S
Molecular Weight433.37 g/mol
Exact Mass432.04
IUPAC Name(3S,3aS,5aS,9bS)-3-[(2-bromophenyl)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](CSc4ccccc4Br)[C@@H]3CC[C@@]2(C)C=CC1=O
InChIInChI=1S/C21H21BrO3S/c1-12-16(23)8-10-21(2)9-7-13-14(20(24)25-19(13)18(12)21)11-26-17-6-4-3-5-15(17)22/h3-6,8,10,13-14,19H,7,9,11H2,1-2H3/t13-,14-,19-,21-/m0/s1
InChIKeyPUMGJEBWIKAAGM-UROBGFMISA-N
XLogP4.95
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.37
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S,3aS,5aS,9bS)-3-[(2-bromophenyl)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-[(2-bromophenyl)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-[(2-bromophenyl)sulfanylmethyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione (CID 122188961) is (3S,3aS,5aS,9bS)-3-[(2-bromophenyl)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-[(2-bromophenyl)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-[(2-bromophenyl)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](CSc4ccccc4Br)[C@@H]3CC[C@@]2(C)C=CC1=O.
What is the InChIKey of (3S,3aS,5aS,9bS)-3-[(2-bromophenyl)sulfanylmethyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione?
The InChIKey is PUMGJEBWIKAAGM-UROBGFMISA-N. The full InChI is InChI=1S/C21H21BrO3S/c1-12-16(23)8-10-21(2)9-7-13-14(20(24)25-19(13)18(12)21)11-26-17-6-4-3-5-15(17)22/h3-6,8,10,13-14,19H,7,9,11H2,1-2H3/t13-,14-,19-,21-/m0/s1.
What are the key properties of (3S,3aS,5aS,9bS)-3-[(2-bromophenyl)sulfanylmethyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione?
(3S,3aS,5aS,9bS)-3-[(2-bromophenyl)sulfanylmethyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione has a molecular weight of 433.37 g/mol, XLogP of 4.95, 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-[(2-bromophenyl)sulfanylmethyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione is sourced from PubChem (CID 122188961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).