3-(4-pyrrolidin-2-ylphenoxy)thietane 1,1-dioxide

C13H17NO3S — CID 117421883

IUPAC3-(4-pyrrolidin-2-ylphenoxy)thietane 1,1-dioxide
SMILESO=S1(=O)CC(Oc2ccc(C3CCCN3)cc2)C1
InChIInChI=1S/C13H17NO3S/c15-18(16)8-12(9-18)17-11-5-3-10(4-6-11)13-2-1-7-14-13/h3-6,12-14H,1-2,7-9H2
InChIKeyVSSXIKIGJNYZFZ-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.29
Rot. Bonds3

About 3-(4-pyrrolidin-2-ylphenoxy)thietane 1,1-dioxide

3-(4-pyrrolidin-2-ylphenoxy)thietane 1,1-dioxide (PubChem CID 117421883) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 3-(4-pyrrolidin-2-ylphenoxy)thietane 1,1-dioxide.

Molecular Properties

Compound Name3-(4-pyrrolidin-2-ylphenoxy)thietane 1,1-dioxide
PubChem CID117421883
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name3-(4-pyrrolidin-2-ylphenoxy)thietane 1,1-dioxide
SMILESO=S1(=O)CC(Oc2ccc(C3CCCN3)cc2)C1
InChIInChI=1S/C13H17NO3S/c15-18(16)8-12(9-18)17-11-5-3-10(4-6-11)13-2-1-7-14-13/h3-6,12-14H,1-2,7-9H2
InChIKeyVSSXIKIGJNYZFZ-UHFFFAOYSA-N
XLogP1.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(oxan-4-yloxy)phenyl]pyrrolidine
CID 115004800
(2S)-2-(4-propan-2-yloxyphenyl)pyrrolidine
CID 66518885
2-[4-(thian-3-yloxy)phenyl]piperidine
CID 117445021
(2S)-2-(4-chlorophenyl)pyrrolidine
CID 7009380
(2R)-2-(4-methylphenyl)pyrrolidine
CID 7047871
2-[4-(2-methylpropoxy)phenyl]pyrrolidine
CID 77131626
trimethyl-[4-[(2S)-piperidin-2-yl]phenoxy]silane
CID 171195003
2-(4-chlorophenyl)pyrrolidine;ethane
CID 177172941
(2R)-2-[4-(4-methylphenyl)phenyl]pyrrolidine
CID 66519668
(2R)-2-(4-phenylmethoxyphenyl)pyrrolidine;hydrochloride
CID 171196054
(2S)-2-(4-phenylmethoxyphenyl)pyrrolidine;hydrochloride
CID 171196463
2-(4-pyrrolidin-3-ylphenyl)pyrrolidine
CID 116988431

Frequently Asked Questions

What is the IUPAC name of 3-(4-pyrrolidin-2-ylphenoxy)thietane 1,1-dioxide?
The IUPAC name of 3-(4-pyrrolidin-2-ylphenoxy)thietane 1,1-dioxide (CID 117421883) is 3-(4-pyrrolidin-2-ylphenoxy)thietane 1,1-dioxide.
What is the SMILES notation for 3-(4-pyrrolidin-2-ylphenoxy)thietane 1,1-dioxide?
The canonical SMILES for 3-(4-pyrrolidin-2-ylphenoxy)thietane 1,1-dioxide is O=S1(=O)CC(Oc2ccc(C3CCCN3)cc2)C1.
What is the InChIKey of 3-(4-pyrrolidin-2-ylphenoxy)thietane 1,1-dioxide?
The InChIKey is VSSXIKIGJNYZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c15-18(16)8-12(9-18)17-11-5-3-10(4-6-11)13-2-1-7-14-13/h3-6,12-14H,1-2,7-9H2.
What are the key properties of 3-(4-pyrrolidin-2-ylphenoxy)thietane 1,1-dioxide?
3-(4-pyrrolidin-2-ylphenoxy)thietane 1,1-dioxide has a molecular weight of 267.35 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-pyrrolidin-2-ylphenoxy)thietane 1,1-dioxide is sourced from PubChem (CID 117421883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).