2,7-bis[3-(azetidin-1-yl)propoxy]dibenzothiophene 5-oxide

C24H30N2O3S — CID 67163008

IUPAC2,7-bis[3-(azetidin-1-yl)propoxy]dibenzothiophene 5-oxide
SMILESO=S1c2ccc(OCCCN3CCC3)cc2-c2ccc(OCCCN3CCC3)cc21
InChIInChI=1S/C24H30N2O3S/c27-30-23-8-6-19(28-15-3-13-25-9-1-10-25)17-22(23)21-7-5-20(18-24(21)30)29-16-4-14-26-11-2-12-26/h5-8,17-18H,1-4,9-16H2
InChIKeyRWNXLASBZJHPSY-UHFFFAOYSA-N
MW426.58 g/mol
LogP3.78
Rot. Bonds10

About 2,7-bis[3-(azetidin-1-yl)propoxy]dibenzothiophene 5-oxide

2,7-bis[3-(azetidin-1-yl)propoxy]dibenzothiophene 5-oxide (PubChem CID 67163008) has the molecular formula C24H30N2O3S and a molecular weight of 426.58 g/mol. Its IUPAC name is 2,7-bis[3-(azetidin-1-yl)propoxy]dibenzothiophene 5-oxide.

Molecular Properties

Compound Name2,7-bis[3-(azetidin-1-yl)propoxy]dibenzothiophene 5-oxide
PubChem CID67163008
Molecular FormulaC24H30N2O3S
Molecular Weight426.58 g/mol
Exact Mass426.20
IUPAC Name2,7-bis[3-(azetidin-1-yl)propoxy]dibenzothiophene 5-oxide
SMILESO=S1c2ccc(OCCCN3CCC3)cc2-c2ccc(OCCCN3CCC3)cc21
InChIInChI=1S/C24H30N2O3S/c27-30-23-8-6-19(28-15-3-13-25-9-1-10-25)17-22(23)21-7-5-20(18-24(21)30)29-16-4-14-26-11-2-12-26/h5-8,17-18H,1-4,9-16H2
InChIKeyRWNXLASBZJHPSY-UHFFFAOYSA-N
XLogP3.78
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.58
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydrochromen-4-one
CID 141317763
1-[3-(4-bromo-3-methoxyphenoxy)propyl]azetidine
CID 126495619
(NZ)-N-[5-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydroinden-1-ylidene]hydroxylamine
CID 107684225
7-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydrochromen-4-one
CID 141317761
1-[3-[7-[3-(azetidin-1-yl)propoxy]dibenzofuran-2-yl]oxypropyl]azetidine
CID 57439391
1-[3-(4-chloro-3-phenylphenoxy)propyl]pyrrolidine
CID 91053394
2-butoxy-5-(3-piperidin-1-ylpropoxy)fluoren-9-one
CID 70191517
1-[3-[(8-methylidene-6,7-dihydro-5H-naphthalen-2-yl)oxy]propyl]piperidine
CID 142171774
7-(3-pyrrolidin-1-ylpropoxy)naphthalene-2-sulfonic acid
CID 86718873
2,6-bis[3-(azetidin-1-yl)propoxy]thioxanthen-9-one
CID 57439620
2-ethyl-N-methyl-4-(3-piperidin-1-ylpropoxy)aniline
CID 142876314
3-(3-pyrrolidin-1-ylpropoxy)phenol
CID 61494316

Frequently Asked Questions

What is the IUPAC name of 2,7-bis[3-(azetidin-1-yl)propoxy]dibenzothiophene 5-oxide?
The IUPAC name of 2,7-bis[3-(azetidin-1-yl)propoxy]dibenzothiophene 5-oxide (CID 67163008) is 2,7-bis[3-(azetidin-1-yl)propoxy]dibenzothiophene 5-oxide.
What is the SMILES notation for 2,7-bis[3-(azetidin-1-yl)propoxy]dibenzothiophene 5-oxide?
The canonical SMILES for 2,7-bis[3-(azetidin-1-yl)propoxy]dibenzothiophene 5-oxide is O=S1c2ccc(OCCCN3CCC3)cc2-c2ccc(OCCCN3CCC3)cc21.
What is the InChIKey of 2,7-bis[3-(azetidin-1-yl)propoxy]dibenzothiophene 5-oxide?
The InChIKey is RWNXLASBZJHPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O3S/c27-30-23-8-6-19(28-15-3-13-25-9-1-10-25)17-22(23)21-7-5-20(18-24(21)30)29-16-4-14-26-11-2-12-26/h5-8,17-18H,1-4,9-16H2.
What are the key properties of 2,7-bis[3-(azetidin-1-yl)propoxy]dibenzothiophene 5-oxide?
2,7-bis[3-(azetidin-1-yl)propoxy]dibenzothiophene 5-oxide has a molecular weight of 426.58 g/mol, XLogP of 3.78, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis[3-(azetidin-1-yl)propoxy]dibenzothiophene 5-oxide is sourced from PubChem (CID 67163008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).