2,3-dihydro-1,4-benzoxathiin-6-ol;ethane;3-methylphenol;(2R)-2-methyl-1-(2-phenoxyethyl)pyrrolidine

C30H41NO4S — CID 142818581

About 2,3-dihydro-1,4-benzoxathiin-6-ol;ethane;3-methylphenol;(2R)-2-methyl-1-(2-phenoxyethyl)pyrrolidine

2,3-dihydro-1,4-benzoxathiin-6-ol;ethane;3-methylphenol;(2R)-2-methyl-1-(2-phenoxyethyl)pyrrolidine (PubChem CID 142818581) has the molecular formula C30H41NO4S and a molecular weight of 511.73 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzoxathiin-6-ol;ethane;3-methylphenol;(2R)-2-methyl-1-(2-phenoxyethyl)pyrrolidine.

Molecular Properties

• Compound Name: 2,3-dihydro-1,4-benzoxathiin-6-ol;ethane;3-methylphenol;(2R)-2-methyl-1-(2-phenoxyethyl)pyrrolidine
• PubChem CID: 142818581
• Molecular Formula: C30H41NO4S
• Molecular Weight: 511.73 g/mol
• Exact Mass: 511.28
• IUPAC Name: 2,3-dihydro-1,4-benzoxathiin-6-ol;ethane;3-methylphenol;(2R)-2-methyl-1-(2-phenoxyethyl)pyrrolidine
• SMILES: CC.C[C@@H]1CCCN1CCOc1ccccc1.Cc1cccc(O)c1.Oc1ccc2c(c1)SCCO2
• InChI: InChI=1S/C13H19NO.C8H8O2S.C7H8O.C2H6/c1-12-6-5-9-14(12)10-11-15-13-7-3-2-4-8-13;9-6-1-2-7-8(5-6)11-4-3-10-7;1-6-3-2-4-7(8)5-6;1-2/h2-4,7-8,12H,5-6,9-11H2,1H3;1-2,5,9H,3-4H2;2-5,8H,1H3;1-2H3/t12-;;;/m1.../s1
• InChIKey: OUMYIQXBUIHDDC-CSIATVMVSA-N
• XLogP: 7.15
• TPSA: 62.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.73
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzoxathiin-6-ol;ethane;3-methylphenol;(2R)-2-methyl-1-(2-phenoxyethyl)pyrrolidine?

The IUPAC name of 2,3-dihydro-1,4-benzoxathiin-6-ol;ethane;3-methylphenol;(2R)-2-methyl-1-(2-phenoxyethyl)pyrrolidine (CID 142818581) is 2,3-dihydro-1,4-benzoxathiin-6-ol;ethane;3-methylphenol;(2R)-2-methyl-1-(2-phenoxyethyl)pyrrolidine.

What is the SMILES notation for 2,3-dihydro-1,4-benzoxathiin-6-ol;ethane;3-methylphenol;(2R)-2-methyl-1-(2-phenoxyethyl)pyrrolidine?

The canonical SMILES for 2,3-dihydro-1,4-benzoxathiin-6-ol;ethane;3-methylphenol;(2R)-2-methyl-1-(2-phenoxyethyl)pyrrolidine is CC.C[C@@H]1CCCN1CCOc1ccccc1.Cc1cccc(O)c1.Oc1ccc2c(c1)SCCO2.

What is the InChIKey of 2,3-dihydro-1,4-benzoxathiin-6-ol;ethane;3-methylphenol;(2R)-2-methyl-1-(2-phenoxyethyl)pyrrolidine?

The InChIKey is OUMYIQXBUIHDDC-CSIATVMVSA-N. The full InChI is InChI=1S/C13H19NO.C8H8O2S.C7H8O.C2H6/c1-12-6-5-9-14(12)10-11-15-13-7-3-2-4-8-13;9-6-1-2-7-8(5-6)11-4-3-10-7;1-6-3-2-4-7(8)5-6;1-2/h2-4,7-8,12H,5-6,9-11H2,1H3;1-2,5,9H,3-4H2;2-5,8H,1H3;1-2H3/t12-;;;/m1.../s1.

What are the key properties of 2,3-dihydro-1,4-benzoxathiin-6-ol;ethane;3-methylphenol;(2R)-2-methyl-1-(2-phenoxyethyl)pyrrolidine?

2,3-dihydro-1,4-benzoxathiin-6-ol;ethane;3-methylphenol;(2R)-2-methyl-1-(2-phenoxyethyl)pyrrolidine has a molecular weight of 511.73 g/mol, XLogP of 7.15, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dihydro-1,4-benzoxathiin-6-ol;ethane;3-methylphenol;(2R)-2-methyl-1-(2-phenoxyethyl)pyrrolidine is sourced from PubChem (CID 142818581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).