3-[3-(oxolan-2-ylmethylsulfinyl)propoxy]aniline

C14H21NO3S — CID 106495251

IUPAC3-[3-(oxolan-2-ylmethylsulfinyl)propoxy]aniline
SMILESNc1cccc(OCCCS(=O)CC2CCCO2)c1
InChIInChI=1S/C14H21NO3S/c15-12-4-1-5-13(10-12)17-8-3-9-19(16)11-14-6-2-7-18-14/h1,4-5,10,14H,2-3,6-9,11,15H2
InChIKeyICIYSUSFVURKON-UHFFFAOYSA-N
MW283.39 g/mol
LogP1.97
Rot. Bonds7

About 3-[3-(oxolan-2-ylmethylsulfinyl)propoxy]aniline

3-[3-(oxolan-2-ylmethylsulfinyl)propoxy]aniline (PubChem CID 106495251) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is 3-[3-(oxolan-2-ylmethylsulfinyl)propoxy]aniline.

Molecular Properties

Compound Name3-[3-(oxolan-2-ylmethylsulfinyl)propoxy]aniline
PubChem CID106495251
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name3-[3-(oxolan-2-ylmethylsulfinyl)propoxy]aniline
SMILESNc1cccc(OCCCS(=O)CC2CCCO2)c1
InChIInChI=1S/C14H21NO3S/c15-12-4-1-5-13(10-12)17-8-3-9-19(16)11-14-6-2-7-18-14/h1,4-5,10,14H,2-3,6-9,11,15H2
InChIKeyICIYSUSFVURKON-UHFFFAOYSA-N
XLogP1.97
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[3-(oxolan-2-ylmethylsulfinyl)propoxy]phenyl]methanamine
CID 106497510
2-[2-(oxolan-2-ylmethylsulfinyl)ethoxy]aniline
CID 106495271
3-[3-(2-methyloxolan-3-yl)sulfinylpropoxy]aniline
CID 107753471
3-chloro-4-(oxolan-2-ylmethylsulfinylmethyl)aniline
CID 106495246
4-(oxolan-2-ylmethylsulfinylmethyl)-3-(trifluoromethyl)aniline
CID 106495284
3-(2-ethylsulfinylethoxy)aniline
CID 61303448
4-[3-(oxolan-2-yl)propoxy]aniline
CID 65158811
2-(oxolan-2-ylmethylsulfinylmethyl)aniline
CID 106495315
3-methyl-4-[3-(oxolan-2-yl)propylsulfinyl]aniline
CID 81191890
3-[3-(2-ethylmorpholin-4-yl)propoxy]aniline
CID 43562250
[4-[3-(3-aminophenoxy)propyl]morpholin-2-yl]methanol
CID 81205796
3-[3-(oxolan-2-yl)propylsulfanyl]aniline
CID 79133970

Frequently Asked Questions

What is the IUPAC name of 3-[3-(oxolan-2-ylmethylsulfinyl)propoxy]aniline?
The IUPAC name of 3-[3-(oxolan-2-ylmethylsulfinyl)propoxy]aniline (CID 106495251) is 3-[3-(oxolan-2-ylmethylsulfinyl)propoxy]aniline.
What is the SMILES notation for 3-[3-(oxolan-2-ylmethylsulfinyl)propoxy]aniline?
The canonical SMILES for 3-[3-(oxolan-2-ylmethylsulfinyl)propoxy]aniline is Nc1cccc(OCCCS(=O)CC2CCCO2)c1.
What is the InChIKey of 3-[3-(oxolan-2-ylmethylsulfinyl)propoxy]aniline?
The InChIKey is ICIYSUSFVURKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c15-12-4-1-5-13(10-12)17-8-3-9-19(16)11-14-6-2-7-18-14/h1,4-5,10,14H,2-3,6-9,11,15H2.
What are the key properties of 3-[3-(oxolan-2-ylmethylsulfinyl)propoxy]aniline?
3-[3-(oxolan-2-ylmethylsulfinyl)propoxy]aniline has a molecular weight of 283.39 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(oxolan-2-ylmethylsulfinyl)propoxy]aniline is sourced from PubChem (CID 106495251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).