2-[2-(oxolan-2-ylmethylsulfinyl)ethoxy]aniline

C13H19NO3S — CID 106495271

IUPAC2-[2-(oxolan-2-ylmethylsulfinyl)ethoxy]aniline
SMILESNc1ccccc1OCCS(=O)CC1CCCO1
InChIInChI=1S/C13H19NO3S/c14-12-5-1-2-6-13(12)17-8-9-18(15)10-11-4-3-7-16-11/h1-2,5-6,11H,3-4,7-10,14H2
InChIKeyOZTHDDZRNLTVJM-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.58
Rot. Bonds6

About 2-[2-(oxolan-2-ylmethylsulfinyl)ethoxy]aniline

2-[2-(oxolan-2-ylmethylsulfinyl)ethoxy]aniline (PubChem CID 106495271) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-[2-(oxolan-2-ylmethylsulfinyl)ethoxy]aniline.

Molecular Properties

Compound Name2-[2-(oxolan-2-ylmethylsulfinyl)ethoxy]aniline
PubChem CID106495271
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name2-[2-(oxolan-2-ylmethylsulfinyl)ethoxy]aniline
SMILESNc1ccccc1OCCS(=O)CC1CCCO1
InChIInChI=1S/C13H19NO3S/c14-12-5-1-2-6-13(12)17-8-9-18(15)10-11-4-3-7-16-11/h1-2,5-6,11H,3-4,7-10,14H2
InChIKeyOZTHDDZRNLTVJM-UHFFFAOYSA-N
XLogP1.58
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(oxolan-2-ylmethylsulfinylmethyl)aniline
CID 106495315
2-[2-(oxolan-2-ylmethylsulfonyl)ethoxy]aniline
CID 106494924
3-[3-(oxolan-2-ylmethylsulfinyl)propoxy]aniline
CID 106495251
3-(oxolan-2-yl)propyl 2-(2-aminophenoxy)acetate
CID 65166038
[3-[3-(oxolan-2-ylmethylsulfinyl)propoxy]phenyl]methanamine
CID 106497510
2-(oxan-2-ylmethylsulfinyl)aniline
CID 61368624
2-[3-(2-methyloxolan-3-yl)sulfinylpropoxy]aniline
CID 107753497
1-[2-[2-(oxolan-2-yl)ethoxy]phenyl]ethanamine
CID 65158484
(1S)-1-[2-[2-(oxolan-2-yl)ethoxy]phenyl]ethanamine
CID 65158891
2-[2-(cyclopentylmethylsulfinyl)ethoxy]benzonitrile
CID 64698974
2-chloro-5-(oxolan-2-ylmethylsulfinylmethyl)aniline
CID 106495314
[2-[2-(oxolan-2-ylmethylsulfanyl)ethoxy]phenyl]methanamine
CID 106495037

Frequently Asked Questions

What is the IUPAC name of 2-[2-(oxolan-2-ylmethylsulfinyl)ethoxy]aniline?
The IUPAC name of 2-[2-(oxolan-2-ylmethylsulfinyl)ethoxy]aniline (CID 106495271) is 2-[2-(oxolan-2-ylmethylsulfinyl)ethoxy]aniline.
What is the SMILES notation for 2-[2-(oxolan-2-ylmethylsulfinyl)ethoxy]aniline?
The canonical SMILES for 2-[2-(oxolan-2-ylmethylsulfinyl)ethoxy]aniline is Nc1ccccc1OCCS(=O)CC1CCCO1.
What is the InChIKey of 2-[2-(oxolan-2-ylmethylsulfinyl)ethoxy]aniline?
The InChIKey is OZTHDDZRNLTVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c14-12-5-1-2-6-13(12)17-8-9-18(15)10-11-4-3-7-16-11/h1-2,5-6,11H,3-4,7-10,14H2.
What are the key properties of 2-[2-(oxolan-2-ylmethylsulfinyl)ethoxy]aniline?
2-[2-(oxolan-2-ylmethylsulfinyl)ethoxy]aniline has a molecular weight of 269.37 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(oxolan-2-ylmethylsulfinyl)ethoxy]aniline is sourced from PubChem (CID 106495271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).