4-[2-(oxolan-2-yl)ethylsulfinyl]aniline

C12H17NO2S — CID 65166256

IUPAC4-[2-(oxolan-2-yl)ethylsulfinyl]aniline
SMILESNc1ccc(S(=O)CCC2CCCO2)cc1
InChIInChI=1S/C12H17NO2S/c13-10-3-5-12(6-4-10)16(14)9-7-11-2-1-8-15-11/h3-6,11H,1-2,7-9,13H2
InChIKeyFPXIVTNUDLNEMX-UHFFFAOYSA-N
MW239.34 g/mol
LogP1.95
Rot. Bonds4

About 4-[2-(oxolan-2-yl)ethylsulfinyl]aniline

4-[2-(oxolan-2-yl)ethylsulfinyl]aniline (PubChem CID 65166256) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 4-[2-(oxolan-2-yl)ethylsulfinyl]aniline.

Molecular Properties

Compound Name4-[2-(oxolan-2-yl)ethylsulfinyl]aniline
PubChem CID65166256
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name4-[2-(oxolan-2-yl)ethylsulfinyl]aniline
SMILESNc1ccc(S(=O)CCC2CCCO2)cc1
InChIInChI=1S/C12H17NO2S/c13-10-3-5-12(6-4-10)16(14)9-7-11-2-1-8-15-11/h3-6,11H,1-2,7-9,13H2
InChIKeyFPXIVTNUDLNEMX-UHFFFAOYSA-N
XLogP1.95
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-4-[3-(oxolan-2-yl)propylsulfinyl]aniline
CID 81191890
2-[2-(oxolan-2-yl)ethylsulfinyl]-5-(trifluoromethyl)aniline
CID 81176304
4-[3-(oxolan-2-yl)propoxy]aniline
CID 65158811
1-(4-aminophenyl)-2-(oxolan-2-yl)ethanone
CID 65159707
2-[2-(4,5-dimethoxy-2-methylphenyl)sulfinylethyl]oxolane
CID 91651416
N-(4-aminophenyl)-N-methyl-3-(oxolan-2-yl)propanamide
CID 65152624
(2R)-2-[2-[(S)-(4,5-dimethoxy-2-methylphenyl)sulfinyl]ethyl]oxolane
CID 99858416
4-(oxolan-2-ylmethylsulfanyl)aniline
CID 43299447
4-N-methyl-4-N-[3-(oxolan-2-yl)propyl]benzene-1,4-diamine
CID 65162618
oxolan-2-ylmethyl 4-aminobenzoate
CID 21240891
N-(5-amino-2-chlorophenyl)-2-(oxolan-2-ylmethylsulfinyl)acetamide
CID 106495288
4-amino-N-[2-(oxan-2-yl)ethyl]benzamide
CID 83633238

Frequently Asked Questions

What is the IUPAC name of 4-[2-(oxolan-2-yl)ethylsulfinyl]aniline?
The IUPAC name of 4-[2-(oxolan-2-yl)ethylsulfinyl]aniline (CID 65166256) is 4-[2-(oxolan-2-yl)ethylsulfinyl]aniline.
What is the SMILES notation for 4-[2-(oxolan-2-yl)ethylsulfinyl]aniline?
The canonical SMILES for 4-[2-(oxolan-2-yl)ethylsulfinyl]aniline is Nc1ccc(S(=O)CCC2CCCO2)cc1.
What is the InChIKey of 4-[2-(oxolan-2-yl)ethylsulfinyl]aniline?
The InChIKey is FPXIVTNUDLNEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c13-10-3-5-12(6-4-10)16(14)9-7-11-2-1-8-15-11/h3-6,11H,1-2,7-9,13H2.
What are the key properties of 4-[2-(oxolan-2-yl)ethylsulfinyl]aniline?
4-[2-(oxolan-2-yl)ethylsulfinyl]aniline has a molecular weight of 239.34 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(oxolan-2-yl)ethylsulfinyl]aniline is sourced from PubChem (CID 65166256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).