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

C21H20F2O3S — CID 122188967

IUPAC(3S,3aS,5aS,9bS)-3-[(3,4-difluorophenyl)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(F)c(F)c4)[C@@H]3CC[C@@]2(C)C=CC1=O
InChIInChI=1S/C21H20F2O3S/c1-11-17(24)6-8-21(2)7-5-13-14(20(25)26-19(13)18(11)21)10-27-12-3-4-15(22)16(23)9-12/h3-4,6,8-9,13-14,19H,5,7,10H2,1-2H3/t13-,14-,19-,21-/m0/s1
InChIKeyBWGYMNPHIRCVOK-UROBGFMISA-N
MW390.45 g/mol
LogP4.47
Rot. Bonds3

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

(3S,3aS,5aS,9bS)-3-[(3,4-difluorophenyl)sulfanylmethyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione (PubChem CID 122188967) has the molecular formula C21H20F2O3S and a molecular weight of 390.45 g/mol. Its IUPAC name is (3S,3aS,5aS,9bS)-3-[(3,4-difluorophenyl)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-[(3,4-difluorophenyl)sulfanylmethyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione
PubChem CID122188967
Molecular FormulaC21H20F2O3S
Molecular Weight390.45 g/mol
Exact Mass390.11
IUPAC Name(3S,3aS,5aS,9bS)-3-[(3,4-difluorophenyl)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(F)c(F)c4)[C@@H]3CC[C@@]2(C)C=CC1=O
InChIInChI=1S/C21H20F2O3S/c1-11-17(24)6-8-21(2)7-5-13-14(20(25)26-19(13)18(11)21)10-27-12-3-4-15(22)16(23)9-12/h3-4,6,8-9,13-14,19H,5,7,10H2,1-2H3/t13-,14-,19-,21-/m0/s1
InChIKeyBWGYMNPHIRCVOK-UROBGFMISA-N
XLogP4.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

(3S,3aS,5aS,9bS)-3-[(2-fluorophenyl)sulfanylmethyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione
CID 122188957
(3S,3aS,5aS,9bS)-3-[(4-fluorophenyl)sulfanylmethyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione
CID 122188958
(3S,3aS,5aS,9bS)-3-[(4-bromophenyl)sulfanylmethyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione
CID 122188960
(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
(3S,3aS,5aS,9bS)-5a,9-dimethyl-3-[(2-methylphenyl)sulfanylmethyl]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione
CID 122188963
(3S,3aS,5aS,9bS)-3-[(3-bromo-4-methylphenyl)sulfanylmethyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione
CID 122188966
[(1R,2R,4aS,5R,8aS)-2-acetyloxy-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)-2-phenylsulfanylethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate
CID 127035548
(3S,3aS,5aS,9bS)-3-[(2-chlorophenyl)sulfanylmethyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione
CID 122188959
(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
(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
(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
(3S,3aS,5aS,9bS)-5a,9-dimethyl-3-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione
CID 122188956

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,5aS,9bS)-3-[(3,4-difluorophenyl)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-[(3,4-difluorophenyl)sulfanylmethyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione (CID 122188967) is (3S,3aS,5aS,9bS)-3-[(3,4-difluorophenyl)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-[(3,4-difluorophenyl)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-[(3,4-difluorophenyl)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(F)c(F)c4)[C@@H]3CC[C@@]2(C)C=CC1=O.
What is the InChIKey of (3S,3aS,5aS,9bS)-3-[(3,4-difluorophenyl)sulfanylmethyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione?
The InChIKey is BWGYMNPHIRCVOK-UROBGFMISA-N. The full InChI is InChI=1S/C21H20F2O3S/c1-11-17(24)6-8-21(2)7-5-13-14(20(25)26-19(13)18(11)21)10-27-12-3-4-15(22)16(23)9-12/h3-4,6,8-9,13-14,19H,5,7,10H2,1-2H3/t13-,14-,19-,21-/m0/s1.
What are the key properties of (3S,3aS,5aS,9bS)-3-[(3,4-difluorophenyl)sulfanylmethyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione?
(3S,3aS,5aS,9bS)-3-[(3,4-difluorophenyl)sulfanylmethyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione has a molecular weight of 390.45 g/mol, XLogP of 4.47, 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-[(3,4-difluorophenyl)sulfanylmethyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione is sourced from PubChem (CID 122188967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).