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

C21H21ClO3S — CID 122188962

IUPAC(3S,3aS,5aS,9bS)-3-[(4-chlorophenyl)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(Cl)cc4)[C@@H]3CC[C@@]2(C)C=CC1=O
InChIInChI=1S/C21H21ClO3S/c1-12-17(23)8-10-21(2)9-7-15-16(20(24)25-19(15)18(12)21)11-26-14-5-3-13(22)4-6-14/h3-6,8,10,15-16,19H,7,9,11H2,1-2H3/t15-,16-,19-,21-/m0/s1
InChIKeyUFWSMKUZRWGTNG-UGJIMAENSA-N
MW388.92 g/mol
LogP4.85
Rot. Bonds3

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

(3S,3aS,5aS,9bS)-3-[(4-chlorophenyl)sulfanylmethyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione (PubChem CID 122188962) has the molecular formula C21H21ClO3S and a molecular weight of 388.92 g/mol. Its IUPAC name is (3S,3aS,5aS,9bS)-3-[(4-chlorophenyl)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-chlorophenyl)sulfanylmethyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione
PubChem CID122188962
Molecular FormulaC21H21ClO3S
Molecular Weight388.92 g/mol
Exact Mass388.09
IUPAC Name(3S,3aS,5aS,9bS)-3-[(4-chlorophenyl)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(Cl)cc4)[C@@H]3CC[C@@]2(C)C=CC1=O
InChIInChI=1S/C21H21ClO3S/c1-12-17(23)8-10-21(2)9-7-15-16(20(24)25-19(15)18(12)21)11-26-14-5-3-13(22)4-6-14/h3-6,8,10,15-16,19H,7,9,11H2,1-2H3/t15-,16-,19-,21-/m0/s1
InChIKeyUFWSMKUZRWGTNG-UGJIMAENSA-N
XLogP4.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.92
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S,3aS,5aS,9bS)-3-[(4-chlorophenyl)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-chlorophenyl)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-chlorophenyl)sulfanylmethyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione (CID 122188962) is (3S,3aS,5aS,9bS)-3-[(4-chlorophenyl)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-chlorophenyl)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-chlorophenyl)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(Cl)cc4)[C@@H]3CC[C@@]2(C)C=CC1=O.
What is the InChIKey of (3S,3aS,5aS,9bS)-3-[(4-chlorophenyl)sulfanylmethyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione?
The InChIKey is UFWSMKUZRWGTNG-UGJIMAENSA-N. The full InChI is InChI=1S/C21H21ClO3S/c1-12-17(23)8-10-21(2)9-7-15-16(20(24)25-19(15)18(12)21)11-26-14-5-3-13(22)4-6-14/h3-6,8,10,15-16,19H,7,9,11H2,1-2H3/t15-,16-,19-,21-/m0/s1.
What are the key properties of (3S,3aS,5aS,9bS)-3-[(4-chlorophenyl)sulfanylmethyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione?
(3S,3aS,5aS,9bS)-3-[(4-chlorophenyl)sulfanylmethyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione has a molecular weight of 388.92 g/mol, XLogP of 4.85, 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-chlorophenyl)sulfanylmethyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione is sourced from PubChem (CID 122188962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).