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

C27H29NO2S — CID 45268283

IUPAC1-[3-[4-[(2R,3S)-3-phenyl-2,3-dihydro-1,4-benzoxathiin-2-yl]phenoxy]propyl]pyrrolidine
SMILESc1ccc([C@@H]2Sc3ccccc3O[C@@H]2c2ccc(OCCCN3CCCC3)cc2)cc1
InChIInChI=1S/C27H29NO2S/c1-2-9-22(10-3-1)27-26(30-24-11-4-5-12-25(24)31-27)21-13-15-23(16-14-21)29-20-8-19-28-17-6-7-18-28/h1-5,9-16,26-27H,6-8,17-20H2/t26-,27+/m1/s1
InChIKeyRIDRYHZYVUEBMC-SXOMAYOGSA-N
MW431.60 g/mol
LogP6.52
Rot. Bonds7

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

1-[3-[4-[(2R,3S)-3-phenyl-2,3-dihydro-1,4-benzoxathiin-2-yl]phenoxy]propyl]pyrrolidine (PubChem CID 45268283) has the molecular formula C27H29NO2S and a molecular weight of 431.60 g/mol. Its IUPAC name is 1-[3-[4-[(2R,3S)-3-phenyl-2,3-dihydro-1,4-benzoxathiin-2-yl]phenoxy]propyl]pyrrolidine.

Molecular Properties

Compound Name1-[3-[4-[(2R,3S)-3-phenyl-2,3-dihydro-1,4-benzoxathiin-2-yl]phenoxy]propyl]pyrrolidine
PubChem CID45268283
Molecular FormulaC27H29NO2S
Molecular Weight431.60 g/mol
Exact Mass431.19
IUPAC Name1-[3-[4-[(2R,3S)-3-phenyl-2,3-dihydro-1,4-benzoxathiin-2-yl]phenoxy]propyl]pyrrolidine
SMILESc1ccc([C@@H]2Sc3ccccc3O[C@@H]2c2ccc(OCCCN3CCCC3)cc2)cc1
InChIInChI=1S/C27H29NO2S/c1-2-9-22(10-3-1)27-26(30-24-11-4-5-12-25(24)31-27)21-13-15-23(16-14-21)29-20-8-19-28-17-6-7-18-28/h1-5,9-16,26-27H,6-8,17-20H2/t26-,27+/m1/s1
InChIKeyRIDRYHZYVUEBMC-SXOMAYOGSA-N
XLogP6.52
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.60
LogP ≤ 56.52
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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Related Compounds

(2S,3R)-5-chloro-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;hydrochloride
CID 10128531
3-phenyl-4-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]-3,4-dihydro-2H-chromen-2-ol
CID 67603233
3-phenyl-4-[4-(4-piperidin-1-ylbutoxy)phenyl]-3,4-dihydro-2H-chromen-2-ol
CID 19603869
5-chloro-3-(4-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol
CID 10207063
4-[(2R,3S,4S)-3-phenyl-4-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-2-yl]phenol
CID 46227281
1-[3-(4-phenylphenoxy)propyl]piperidine
CID 56683751
1-[3-[4-(3-phenyl-1,4-benzoxathiin-2-yl)phenoxy]propyl]pyrrolidine
CID 59396766
methanol;1-[3-[4-(3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]propyl]azepane
CID 90958030
(2S,3R)-3-(4-hydroxyphenyl)-2-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol
CID 10115709
2-[4-[2-(2-azaspiro[3.3]heptan-2-yl)ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol
CID 75010283
(2S,3S)-5-methoxy-3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide
CID 59396748
(2S,3R)-2-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol
CID 122631785

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[(2R,3S)-3-phenyl-2,3-dihydro-1,4-benzoxathiin-2-yl]phenoxy]propyl]pyrrolidine?
The IUPAC name of 1-[3-[4-[(2R,3S)-3-phenyl-2,3-dihydro-1,4-benzoxathiin-2-yl]phenoxy]propyl]pyrrolidine (CID 45268283) is 1-[3-[4-[(2R,3S)-3-phenyl-2,3-dihydro-1,4-benzoxathiin-2-yl]phenoxy]propyl]pyrrolidine.
What is the SMILES notation for 1-[3-[4-[(2R,3S)-3-phenyl-2,3-dihydro-1,4-benzoxathiin-2-yl]phenoxy]propyl]pyrrolidine?
The canonical SMILES for 1-[3-[4-[(2R,3S)-3-phenyl-2,3-dihydro-1,4-benzoxathiin-2-yl]phenoxy]propyl]pyrrolidine is c1ccc([C@@H]2Sc3ccccc3O[C@@H]2c2ccc(OCCCN3CCCC3)cc2)cc1.
What is the InChIKey of 1-[3-[4-[(2R,3S)-3-phenyl-2,3-dihydro-1,4-benzoxathiin-2-yl]phenoxy]propyl]pyrrolidine?
The InChIKey is RIDRYHZYVUEBMC-SXOMAYOGSA-N. The full InChI is InChI=1S/C27H29NO2S/c1-2-9-22(10-3-1)27-26(30-24-11-4-5-12-25(24)31-27)21-13-15-23(16-14-21)29-20-8-19-28-17-6-7-18-28/h1-5,9-16,26-27H,6-8,17-20H2/t26-,27+/m1/s1.
What are the key properties of 1-[3-[4-[(2R,3S)-3-phenyl-2,3-dihydro-1,4-benzoxathiin-2-yl]phenoxy]propyl]pyrrolidine?
1-[3-[4-[(2R,3S)-3-phenyl-2,3-dihydro-1,4-benzoxathiin-2-yl]phenoxy]propyl]pyrrolidine has a molecular weight of 431.60 g/mol, XLogP of 6.52, 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-phenyl-2,3-dihydro-1,4-benzoxathiin-2-yl]phenoxy]propyl]pyrrolidine is sourced from PubChem (CID 45268283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).