2-[(5,5-dimethyloxolan-2-yl)methylsulfinyl]aniline

C13H19NO2S — CID 116523298

IUPAC2-[(5,5-dimethyloxolan-2-yl)methylsulfinyl]aniline
SMILESCC1(C)CCC(CS(=O)c2ccccc2N)O1
InChIInChI=1S/C13H19NO2S/c1-13(2)8-7-10(16-13)9-17(15)12-6-4-3-5-11(12)14/h3-6,10H,7-9,14H2,1-2H3
InChIKeyYTCQBDIVTNSIPS-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.33
Rot. Bonds3

About 2-[(5,5-dimethyloxolan-2-yl)methylsulfinyl]aniline

2-[(5,5-dimethyloxolan-2-yl)methylsulfinyl]aniline (PubChem CID 116523298) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 2-[(5,5-dimethyloxolan-2-yl)methylsulfinyl]aniline.

Molecular Properties

Compound Name2-[(5,5-dimethyloxolan-2-yl)methylsulfinyl]aniline
PubChem CID116523298
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name2-[(5,5-dimethyloxolan-2-yl)methylsulfinyl]aniline
SMILESCC1(C)CCC(CS(=O)c2ccccc2N)O1
InChIInChI=1S/C13H19NO2S/c1-13(2)8-7-10(16-13)9-17(15)12-6-4-3-5-11(12)14/h3-6,10H,7-9,14H2,1-2H3
InChIKeyYTCQBDIVTNSIPS-UHFFFAOYSA-N
XLogP2.33
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,5-dimethyloxolan-2-yl)methylsulfinyl]aniline?
The IUPAC name of 2-[(5,5-dimethyloxolan-2-yl)methylsulfinyl]aniline (CID 116523298) is 2-[(5,5-dimethyloxolan-2-yl)methylsulfinyl]aniline.
What is the SMILES notation for 2-[(5,5-dimethyloxolan-2-yl)methylsulfinyl]aniline?
The canonical SMILES for 2-[(5,5-dimethyloxolan-2-yl)methylsulfinyl]aniline is CC1(C)CCC(CS(=O)c2ccccc2N)O1.
What is the InChIKey of 2-[(5,5-dimethyloxolan-2-yl)methylsulfinyl]aniline?
The InChIKey is YTCQBDIVTNSIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-13(2)8-7-10(16-13)9-17(15)12-6-4-3-5-11(12)14/h3-6,10H,7-9,14H2,1-2H3.
What are the key properties of 2-[(5,5-dimethyloxolan-2-yl)methylsulfinyl]aniline?
2-[(5,5-dimethyloxolan-2-yl)methylsulfinyl]aniline has a molecular weight of 253.37 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,5-dimethyloxolan-2-yl)methylsulfinyl]aniline is sourced from PubChem (CID 116523298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).