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

C22H27NO2S — CID 45272576

IUPAC1-[3-[4-[(2R,3S)-3-methyl-2,3-dihydro-1,4-benzoxathiin-2-yl]phenoxy]propyl]pyrrolidine
SMILESC[C@@H]1Sc2ccccc2O[C@@H]1c1ccc(OCCCN2CCCC2)cc1
InChIInChI=1S/C22H27NO2S/c1-17-22(25-20-7-2-3-8-21(20)26-17)18-9-11-19(12-10-18)24-16-6-15-23-13-4-5-14-23/h2-3,7-12,17,22H,4-6,13-16H2,1H3/t17-,22-/m0/s1
InChIKeyHZNTWQAMIOKCMC-JTSKRJEESA-N
MW369.53 g/mol
LogP5.17
Rot. Bonds6

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

1-[3-[4-[(2R,3S)-3-methyl-2,3-dihydro-1,4-benzoxathiin-2-yl]phenoxy]propyl]pyrrolidine (PubChem CID 45272576) has the molecular formula C22H27NO2S and a molecular weight of 369.53 g/mol. Its IUPAC name is 1-[3-[4-[(2R,3S)-3-methyl-2,3-dihydro-1,4-benzoxathiin-2-yl]phenoxy]propyl]pyrrolidine.

Molecular Properties

Compound Name1-[3-[4-[(2R,3S)-3-methyl-2,3-dihydro-1,4-benzoxathiin-2-yl]phenoxy]propyl]pyrrolidine
PubChem CID45272576
Molecular FormulaC22H27NO2S
Molecular Weight369.53 g/mol
Exact Mass369.18
IUPAC Name1-[3-[4-[(2R,3S)-3-methyl-2,3-dihydro-1,4-benzoxathiin-2-yl]phenoxy]propyl]pyrrolidine
SMILESC[C@@H]1Sc2ccccc2O[C@@H]1c1ccc(OCCCN2CCCC2)cc1
InChIInChI=1S/C22H27NO2S/c1-17-22(25-20-7-2-3-8-21(20)26-17)18-9-11-19(12-10-18)24-16-6-15-23-13-4-5-14-23/h2-3,7-12,17,22H,4-6,13-16H2,1H3/t17-,22-/m0/s1
InChIKeyHZNTWQAMIOKCMC-JTSKRJEESA-N
XLogP5.17
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.53
LogP ≤ 55.17
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-methyl-2,3-dihydro-1,4-benzoxathiin-2-yl]phenoxy]propyl]pyrrolidine?
The IUPAC name of 1-[3-[4-[(2R,3S)-3-methyl-2,3-dihydro-1,4-benzoxathiin-2-yl]phenoxy]propyl]pyrrolidine (CID 45272576) is 1-[3-[4-[(2R,3S)-3-methyl-2,3-dihydro-1,4-benzoxathiin-2-yl]phenoxy]propyl]pyrrolidine.
What is the SMILES notation for 1-[3-[4-[(2R,3S)-3-methyl-2,3-dihydro-1,4-benzoxathiin-2-yl]phenoxy]propyl]pyrrolidine?
The canonical SMILES for 1-[3-[4-[(2R,3S)-3-methyl-2,3-dihydro-1,4-benzoxathiin-2-yl]phenoxy]propyl]pyrrolidine is C[C@@H]1Sc2ccccc2O[C@@H]1c1ccc(OCCCN2CCCC2)cc1.
What is the InChIKey of 1-[3-[4-[(2R,3S)-3-methyl-2,3-dihydro-1,4-benzoxathiin-2-yl]phenoxy]propyl]pyrrolidine?
The InChIKey is HZNTWQAMIOKCMC-JTSKRJEESA-N. The full InChI is InChI=1S/C22H27NO2S/c1-17-22(25-20-7-2-3-8-21(20)26-17)18-9-11-19(12-10-18)24-16-6-15-23-13-4-5-14-23/h2-3,7-12,17,22H,4-6,13-16H2,1H3/t17-,22-/m0/s1.
What are the key properties of 1-[3-[4-[(2R,3S)-3-methyl-2,3-dihydro-1,4-benzoxathiin-2-yl]phenoxy]propyl]pyrrolidine?
1-[3-[4-[(2R,3S)-3-methyl-2,3-dihydro-1,4-benzoxathiin-2-yl]phenoxy]propyl]pyrrolidine has a molecular weight of 369.53 g/mol, XLogP of 5.17, 6 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-methyl-2,3-dihydro-1,4-benzoxathiin-2-yl]phenoxy]propyl]pyrrolidine is sourced from PubChem (CID 45272576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).