3-[3-(2-methyloxolan-3-yl)sulfinylpropoxy]aniline

C14H21NO3S — CID 107753471

IUPAC3-[3-(2-methyloxolan-3-yl)sulfinylpropoxy]aniline
SMILESCC1OCCC1S(=O)CCCOc1cccc(N)c1
InChIInChI=1S/C14H21NO3S/c1-11-14(6-8-17-11)19(16)9-3-7-18-13-5-2-4-12(15)10-13/h2,4-5,10-11,14H,3,6-9,15H2,1H3
InChIKeyXPFDKKNRCFRLFI-UHFFFAOYSA-N
MW283.39 g/mol
LogP1.96
Rot. Bonds6

About 3-[3-(2-methyloxolan-3-yl)sulfinylpropoxy]aniline

3-[3-(2-methyloxolan-3-yl)sulfinylpropoxy]aniline (PubChem CID 107753471) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is 3-[3-(2-methyloxolan-3-yl)sulfinylpropoxy]aniline.

Molecular Properties

Compound Name3-[3-(2-methyloxolan-3-yl)sulfinylpropoxy]aniline
PubChem CID107753471
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name3-[3-(2-methyloxolan-3-yl)sulfinylpropoxy]aniline
SMILESCC1OCCC1S(=O)CCCOc1cccc(N)c1
InChIInChI=1S/C14H21NO3S/c1-11-14(6-8-17-11)19(16)9-3-7-18-13-5-2-4-12(15)10-13/h2,4-5,10-11,14H,3,6-9,15H2,1H3
InChIKeyXPFDKKNRCFRLFI-UHFFFAOYSA-N
XLogP1.96
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 51.96
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

2-[3-(2-methyloxolan-3-yl)sulfinylpropoxy]aniline
CID 107753497
3-[3-(oxolan-2-ylmethylsulfinyl)propoxy]aniline
CID 106495251
3-(2-ethylsulfinylethoxy)aniline
CID 61303448
4-(2-methyloxolan-3-yl)sulfinylbutan-2-amine
CID 107758428
3-[2-(2,6-dimethylpiperidin-1-yl)ethoxy]aniline
CID 43365571
3-[3-(2,6-dimethylmorpholin-4-yl)propoxy]aniline
CID 43365509
3-(3-propoxypropoxy)aniline
CID 43247836
3-[2-(4-methylphenyl)sulfinylethoxy]aniline
CID 61303191
3-[4-(3-methylphenoxy)butoxy]aniline
CID 39109349
3-[3-(oxan-4-ylsulfinyl)propoxy]benzonitrile
CID 64690725
CID 6410764
CID 6410764
3-[2-(4-propylpiperazin-1-yl)ethoxy]aniline
CID 43174249

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-methyloxolan-3-yl)sulfinylpropoxy]aniline?
The IUPAC name of 3-[3-(2-methyloxolan-3-yl)sulfinylpropoxy]aniline (CID 107753471) is 3-[3-(2-methyloxolan-3-yl)sulfinylpropoxy]aniline.
What is the SMILES notation for 3-[3-(2-methyloxolan-3-yl)sulfinylpropoxy]aniline?
The canonical SMILES for 3-[3-(2-methyloxolan-3-yl)sulfinylpropoxy]aniline is CC1OCCC1S(=O)CCCOc1cccc(N)c1.
What is the InChIKey of 3-[3-(2-methyloxolan-3-yl)sulfinylpropoxy]aniline?
The InChIKey is XPFDKKNRCFRLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-11-14(6-8-17-11)19(16)9-3-7-18-13-5-2-4-12(15)10-13/h2,4-5,10-11,14H,3,6-9,15H2,1H3.
What are the key properties of 3-[3-(2-methyloxolan-3-yl)sulfinylpropoxy]aniline?
3-[3-(2-methyloxolan-3-yl)sulfinylpropoxy]aniline has a molecular weight of 283.39 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-methyloxolan-3-yl)sulfinylpropoxy]aniline is sourced from PubChem (CID 107753471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).