(3aR,7aS)-1,1-bis(phenylsulfanyl)-3,3a,5,6,7,7a-hexahydro-2-benzofuran-4-one

C20H20O2S2 — CID 102268227

IUPAC(3aR,7aS)-1,1-bis(phenylsulfanyl)-3,3a,5,6,7,7a-hexahydro-2-benzofuran-4-one
SMILESO=C1CCC[C@H]2[C@@H]1COC2(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C20H20O2S2/c21-19-13-7-12-18-17(19)14-22-20(18,23-15-8-3-1-4-9-15)24-16-10-5-2-6-11-16/h1-6,8-11,17-18H,7,12-14H2/t17-,18-/m0/s1
InChIKeyOQEKPXIEVYKKKX-ROUUACIJSA-N
MW356.51 g/mol
LogP5.24
Rot. Bonds4

About (3aR,7aS)-1,1-bis(phenylsulfanyl)-3,3a,5,6,7,7a-hexahydro-2-benzofuran-4-one

(3aR,7aS)-1,1-bis(phenylsulfanyl)-3,3a,5,6,7,7a-hexahydro-2-benzofuran-4-one (PubChem CID 102268227) has the molecular formula C20H20O2S2 and a molecular weight of 356.51 g/mol. Its IUPAC name is (3aR,7aS)-1,1-bis(phenylsulfanyl)-3,3a,5,6,7,7a-hexahydro-2-benzofuran-4-one.

Molecular Properties

Compound Name(3aR,7aS)-1,1-bis(phenylsulfanyl)-3,3a,5,6,7,7a-hexahydro-2-benzofuran-4-one
PubChem CID102268227
Molecular FormulaC20H20O2S2
Molecular Weight356.51 g/mol
Exact Mass356.09
IUPAC Name(3aR,7aS)-1,1-bis(phenylsulfanyl)-3,3a,5,6,7,7a-hexahydro-2-benzofuran-4-one
SMILESO=C1CCC[C@H]2[C@@H]1COC2(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C20H20O2S2/c21-19-13-7-12-18-17(19)14-22-20(18,23-15-8-3-1-4-9-15)24-16-10-5-2-6-11-16/h1-6,8-11,17-18H,7,12-14H2/t17-,18-/m0/s1
InChIKeyOQEKPXIEVYKKKX-ROUUACIJSA-N
XLogP5.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.51
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (3aR,7aS)-1,1-bis(phenylsulfanyl)-3,3a,5,6,7,7a-hexahydro-2-benzofuran-4-one with MolForge

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Launch Full Analysis

Related Compounds

9-[2,2-Bis(phenylsulfanyl)ethyl]-1,4-dioxaspiro[4.5]decan-8-one
CID 394588
(12R)-12-methyl-3,3-bis(phenylsulfanyl)-oxacyclotridecane-2,10-dione
CID 21628098
(3aS,7aR)-1,1-bis(phenylsulfanyl)-3,3a,5,6,7,7a-hexahydro-2-benzofuran-4-one
CID 102268226
(4R,5S)-5-pentyl-4-[tris(phenylsulfanyl)methyl]oxolan-2-one
CID 10051448
(4S,5R)-5-tridecyl-4-[tris(phenylsulfanyl)methyl]oxolan-2-one
CID 10483825
(4R,5S)-5-(2-oxocyclohexyl)-4-phenylsulfanyloxolan-2-one
CID 10732260
(1S,2S,7R,8R)-9-phenylsulfanyl-11-oxatricyclo[6.2.1.02,7]undec-9-en-3-one
CID 10858631
(1S,2S,7S,8R)-6,6-dimethyl-9-phenylsulfanyl-11-oxatricyclo[6.2.1.02,7]undec-9-en-3-one
CID 10859570
7-[3,3-Bis(phenylsulfanyl)propyl]-1,4-dioxaspiro[4.5]decan-8-one
CID 10884187
(1S,2S,7R,8R)-9-(benzenesulfonyl)-11-oxatricyclo[6.2.1.02,7]undec-9-en-3-one
CID 10968720
(3S,4S,5R)-3-methyl-4-[tris(phenylsulfanyl)methyl]-5-undecyloxolan-2-one
CID 11734651
(3S,4S,5R)-3-methyl-5-tridecyl-4-[tris(phenylsulfanyl)methyl]oxolan-2-one
CID 11758589

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-1,1-bis(phenylsulfanyl)-3,3a,5,6,7,7a-hexahydro-2-benzofuran-4-one?
The IUPAC name of (3aR,7aS)-1,1-bis(phenylsulfanyl)-3,3a,5,6,7,7a-hexahydro-2-benzofuran-4-one (CID 102268227) is (3aR,7aS)-1,1-bis(phenylsulfanyl)-3,3a,5,6,7,7a-hexahydro-2-benzofuran-4-one.
What is the SMILES notation for (3aR,7aS)-1,1-bis(phenylsulfanyl)-3,3a,5,6,7,7a-hexahydro-2-benzofuran-4-one?
The canonical SMILES for (3aR,7aS)-1,1-bis(phenylsulfanyl)-3,3a,5,6,7,7a-hexahydro-2-benzofuran-4-one is O=C1CCC[C@H]2[C@@H]1COC2(Sc1ccccc1)Sc1ccccc1.
What is the InChIKey of (3aR,7aS)-1,1-bis(phenylsulfanyl)-3,3a,5,6,7,7a-hexahydro-2-benzofuran-4-one?
The InChIKey is OQEKPXIEVYKKKX-ROUUACIJSA-N. The full InChI is InChI=1S/C20H20O2S2/c21-19-13-7-12-18-17(19)14-22-20(18,23-15-8-3-1-4-9-15)24-16-10-5-2-6-11-16/h1-6,8-11,17-18H,7,12-14H2/t17-,18-/m0/s1.
What are the key properties of (3aR,7aS)-1,1-bis(phenylsulfanyl)-3,3a,5,6,7,7a-hexahydro-2-benzofuran-4-one?
(3aR,7aS)-1,1-bis(phenylsulfanyl)-3,3a,5,6,7,7a-hexahydro-2-benzofuran-4-one has a molecular weight of 356.51 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-1,1-bis(phenylsulfanyl)-3,3a,5,6,7,7a-hexahydro-2-benzofuran-4-one is sourced from PubChem (CID 102268227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).