1-[3-[4-[(2R,3S)-3-ethyl-2,3-dihydro-1,4-benzoxathiin-2-yl]phenoxy]propyl]pyrrolidine

C23H29NO2S — CID 45270855

IUPAC1-[3-[4-[(2R,3S)-3-ethyl-2,3-dihydro-1,4-benzoxathiin-2-yl]phenoxy]propyl]pyrrolidine
SMILESCC[C@@H]1Sc2ccccc2O[C@@H]1c1ccc(OCCCN2CCCC2)cc1
InChIInChI=1S/C23H29NO2S/c1-2-21-23(26-20-8-3-4-9-22(20)27-21)18-10-12-19(13-11-18)25-17-7-16-24-14-5-6-15-24/h3-4,8-13,21,23H,2,5-7,14-17H2,1H3/t21-,23+/m0/s1
InChIKeyYYOXBGHALUHPAP-JTHBVZDNSA-N
MW383.56 g/mol
LogP5.56
Rot. Bonds7

About 1-[3-[4-[(2R,3S)-3-ethyl-2,3-dihydro-1,4-benzoxathiin-2-yl]phenoxy]propyl]pyrrolidine

1-[3-[4-[(2R,3S)-3-ethyl-2,3-dihydro-1,4-benzoxathiin-2-yl]phenoxy]propyl]pyrrolidine (PubChem CID 45270855) has the molecular formula C23H29NO2S and a molecular weight of 383.56 g/mol. Its IUPAC name is 1-[3-[4-[(2R,3S)-3-ethyl-2,3-dihydro-1,4-benzoxathiin-2-yl]phenoxy]propyl]pyrrolidine.

Molecular Properties

Compound Name1-[3-[4-[(2R,3S)-3-ethyl-2,3-dihydro-1,4-benzoxathiin-2-yl]phenoxy]propyl]pyrrolidine
PubChem CID45270855
Molecular FormulaC23H29NO2S
Molecular Weight383.56 g/mol
Exact Mass383.19
IUPAC Name1-[3-[4-[(2R,3S)-3-ethyl-2,3-dihydro-1,4-benzoxathiin-2-yl]phenoxy]propyl]pyrrolidine
SMILESCC[C@@H]1Sc2ccccc2O[C@@H]1c1ccc(OCCCN2CCCC2)cc1
InChIInChI=1S/C23H29NO2S/c1-2-21-23(26-20-8-3-4-9-22(20)27-21)18-10-12-19(13-11-18)25-17-7-16-24-14-5-6-15-24/h3-4,8-13,21,23H,2,5-7,14-17H2,1H3/t21-,23+/m0/s1
InChIKeyYYOXBGHALUHPAP-JTHBVZDNSA-N
XLogP5.56
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.56
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[(2R,3S)-3-ethyl-2,3-dihydro-1,4-benzoxathiin-2-yl]phenoxy]propyl]pyrrolidine?
The IUPAC name of 1-[3-[4-[(2R,3S)-3-ethyl-2,3-dihydro-1,4-benzoxathiin-2-yl]phenoxy]propyl]pyrrolidine (CID 45270855) is 1-[3-[4-[(2R,3S)-3-ethyl-2,3-dihydro-1,4-benzoxathiin-2-yl]phenoxy]propyl]pyrrolidine.
What is the SMILES notation for 1-[3-[4-[(2R,3S)-3-ethyl-2,3-dihydro-1,4-benzoxathiin-2-yl]phenoxy]propyl]pyrrolidine?
The canonical SMILES for 1-[3-[4-[(2R,3S)-3-ethyl-2,3-dihydro-1,4-benzoxathiin-2-yl]phenoxy]propyl]pyrrolidine is CC[C@@H]1Sc2ccccc2O[C@@H]1c1ccc(OCCCN2CCCC2)cc1.
What is the InChIKey of 1-[3-[4-[(2R,3S)-3-ethyl-2,3-dihydro-1,4-benzoxathiin-2-yl]phenoxy]propyl]pyrrolidine?
The InChIKey is YYOXBGHALUHPAP-JTHBVZDNSA-N. The full InChI is InChI=1S/C23H29NO2S/c1-2-21-23(26-20-8-3-4-9-22(20)27-21)18-10-12-19(13-11-18)25-17-7-16-24-14-5-6-15-24/h3-4,8-13,21,23H,2,5-7,14-17H2,1H3/t21-,23+/m0/s1.
What are the key properties of 1-[3-[4-[(2R,3S)-3-ethyl-2,3-dihydro-1,4-benzoxathiin-2-yl]phenoxy]propyl]pyrrolidine?
1-[3-[4-[(2R,3S)-3-ethyl-2,3-dihydro-1,4-benzoxathiin-2-yl]phenoxy]propyl]pyrrolidine has a molecular weight of 383.56 g/mol, XLogP of 5.56, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[(2R,3S)-3-ethyl-2,3-dihydro-1,4-benzoxathiin-2-yl]phenoxy]propyl]pyrrolidine is sourced from PubChem (CID 45270855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).