ethane;(2S)-2-[4-[2-(2-methylpyrrolidin-1-yl)ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;phenol

C29H37NO4S — CID 142819090

About ethane;(2S)-2-[4-[2-(2-methylpyrrolidin-1-yl)ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;phenol

ethane;(2S)-2-[4-[2-(2-methylpyrrolidin-1-yl)ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;phenol (PubChem CID 142819090) has the molecular formula C29H37NO4S and a molecular weight of 495.69 g/mol. Its IUPAC name is ethane;(2S)-2-[4-[2-(2-methylpyrrolidin-1-yl)ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;phenol.

Molecular Properties

• Compound Name: ethane;(2S)-2-[4-[2-(2-methylpyrrolidin-1-yl)ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;phenol
• PubChem CID: 142819090
• Molecular Formula: C29H37NO4S
• Molecular Weight: 495.69 g/mol
• Exact Mass: 495.24
• IUPAC Name: ethane;(2S)-2-[4-[2-(2-methylpyrrolidin-1-yl)ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;phenol
• SMILES: CC.CC1CCCN1CCOc1ccc([C@H]2CSc3cc(O)ccc3O2)cc1.Oc1ccccc1
• InChI: InChI=1S/C21H25NO3S.C6H6O.C2H6/c1-15-3-2-10-22(15)11-12-24-18-7-4-16(5-8-18)20-14-26-21-13-17(23)6-9-19(21)25-20;7-6-4-2-1-3-5-6;1-2/h4-9,13,15,20,23H,2-3,10-12,14H2,1H3;1-5,7H;1-2H3/t15?,20-;;/m1../s1
• InChIKey: LCJFIKYURGLKIJ-ATKVYJKHSA-N
• XLogP: 6.90
• TPSA: 62.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.69
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethane;(2S)-2-[4-[2-(2-methylpyrrolidin-1-yl)ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;phenol?

The IUPAC name of ethane;(2S)-2-[4-[2-(2-methylpyrrolidin-1-yl)ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;phenol (CID 142819090) is ethane;(2S)-2-[4-[2-(2-methylpyrrolidin-1-yl)ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;phenol.

What is the SMILES notation for ethane;(2S)-2-[4-[2-(2-methylpyrrolidin-1-yl)ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;phenol?

The canonical SMILES for ethane;(2S)-2-[4-[2-(2-methylpyrrolidin-1-yl)ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;phenol is CC.CC1CCCN1CCOc1ccc([C@H]2CSc3cc(O)ccc3O2)cc1.Oc1ccccc1.

What is the InChIKey of ethane;(2S)-2-[4-[2-(2-methylpyrrolidin-1-yl)ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;phenol?

The InChIKey is LCJFIKYURGLKIJ-ATKVYJKHSA-N. The full InChI is InChI=1S/C21H25NO3S.C6H6O.C2H6/c1-15-3-2-10-22(15)11-12-24-18-7-4-16(5-8-18)20-14-26-21-13-17(23)6-9-19(21)25-20;7-6-4-2-1-3-5-6;1-2/h4-9,13,15,20,23H,2-3,10-12,14H2,1H3;1-5,7H;1-2H3/t15?,20-;;/m1../s1.

What are the key properties of ethane;(2S)-2-[4-[2-(2-methylpyrrolidin-1-yl)ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;phenol?

ethane;(2S)-2-[4-[2-(2-methylpyrrolidin-1-yl)ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;phenol has a molecular weight of 495.69 g/mol, XLogP of 6.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;(2S)-2-[4-[2-(2-methylpyrrolidin-1-yl)ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;phenol is sourced from PubChem (CID 142819090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).