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

C22H25NO2S — CID 45268290

IUPAC1-[3-[4-(3-methyl-1,4-benzoxathiin-2-yl)phenoxy]propyl]pyrrolidine
SMILESCC1=C(c2ccc(OCCCN3CCCC3)cc2)Oc2ccccc2S1
InChIInChI=1S/C22H25NO2S/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/h2-3,7-12H,4-6,13-16H2,1H3
InChIKeyDREYZGCIOLBBDK-UHFFFAOYSA-N
MW367.51 g/mol
LogP5.42
Rot. Bonds6

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

1-[3-[4-(3-methyl-1,4-benzoxathiin-2-yl)phenoxy]propyl]pyrrolidine (PubChem CID 45268290) has the molecular formula C22H25NO2S and a molecular weight of 367.51 g/mol. Its IUPAC name is 1-[3-[4-(3-methyl-1,4-benzoxathiin-2-yl)phenoxy]propyl]pyrrolidine.

Molecular Properties

Compound Name1-[3-[4-(3-methyl-1,4-benzoxathiin-2-yl)phenoxy]propyl]pyrrolidine
PubChem CID45268290
Molecular FormulaC22H25NO2S
Molecular Weight367.51 g/mol
Exact Mass367.16
IUPAC Name1-[3-[4-(3-methyl-1,4-benzoxathiin-2-yl)phenoxy]propyl]pyrrolidine
SMILESCC1=C(c2ccc(OCCCN3CCCC3)cc2)Oc2ccccc2S1
InChIInChI=1S/C22H25NO2S/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/h2-3,7-12H,4-6,13-16H2,1H3
InChIKeyDREYZGCIOLBBDK-UHFFFAOYSA-N
XLogP5.42
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.51
LogP ≤ 55.42
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

N,N-dimethyl-3-(4-(methylthio)phenoxy)-3-(4-(3-(piperidin-1-yl)propoxy)phenyl)propan-1-amine
CID 24947376
(2S,3S)-8-methoxy-3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydro-1,4lambda6-benzoxathiine 4,4-dioxide
CID 44250288
3-Methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydro-1,4lambda6-benzoxathiine 4,4-dioxide
CID 45268315
1-{3-[4-(3-Methyl-4,4-dioxido-1,4-benzoxathiin-2-yl)phenoxy]propyl}pyrrolidine
CID 45270862
(2R,3R)-3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydro-1,4lambda6-benzoxathiine 4,4-dioxide
CID 45272583
(2R,3R)-8-methoxy-3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydro-1,4lambda6-benzoxathiine 4,4-dioxide
CID 45273485
6-Methoxy-3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydro-1,4lambda6-benzoxathiine 4,4-dioxide
CID 45268299
7-Methoxy-3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydro-1,4lambda6-benzoxathiine 4,4-dioxide
CID 45268300
8-Methoxy-3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydro-1,4lambda6-benzoxathiine 4,4-dioxide
CID 45270044
5-Methoxy-3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydro-1,4lambda6-benzoxathiine 4,4-dioxide
CID 45270863
(2S,3S)-3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydro-1,4lambda6-benzoxathiine 4,4-dioxide
CID 16059786
trans-1-(3-(4-(3-Methyl-2,3-dihydrobenzo[b][1,4]oxathiin-2-yl)phenoxy)propyl)pyrrolidine
CID 45270025

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(3-methyl-1,4-benzoxathiin-2-yl)phenoxy]propyl]pyrrolidine?
The IUPAC name of 1-[3-[4-(3-methyl-1,4-benzoxathiin-2-yl)phenoxy]propyl]pyrrolidine (CID 45268290) is 1-[3-[4-(3-methyl-1,4-benzoxathiin-2-yl)phenoxy]propyl]pyrrolidine.
What is the SMILES notation for 1-[3-[4-(3-methyl-1,4-benzoxathiin-2-yl)phenoxy]propyl]pyrrolidine?
The canonical SMILES for 1-[3-[4-(3-methyl-1,4-benzoxathiin-2-yl)phenoxy]propyl]pyrrolidine is CC1=C(c2ccc(OCCCN3CCCC3)cc2)Oc2ccccc2S1.
What is the InChIKey of 1-[3-[4-(3-methyl-1,4-benzoxathiin-2-yl)phenoxy]propyl]pyrrolidine?
The InChIKey is DREYZGCIOLBBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO2S/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/h2-3,7-12H,4-6,13-16H2,1H3.
What are the key properties of 1-[3-[4-(3-methyl-1,4-benzoxathiin-2-yl)phenoxy]propyl]pyrrolidine?
1-[3-[4-(3-methyl-1,4-benzoxathiin-2-yl)phenoxy]propyl]pyrrolidine has a molecular weight of 367.51 g/mol, XLogP of 5.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(3-methyl-1,4-benzoxathiin-2-yl)phenoxy]propyl]pyrrolidine is sourced from PubChem (CID 45268290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).