4-ethoxy-2-[(5-methyloxolan-2-yl)methylsulfinyl]aniline

C14H21NO3S — CID 103143105

IUPAC4-ethoxy-2-[(5-methyloxolan-2-yl)methylsulfinyl]aniline
SMILESCCOc1ccc(N)c(S(=O)CC2CCC(C)O2)c1
InChIInChI=1S/C14H21NO3S/c1-3-17-11-6-7-13(15)14(8-11)19(16)9-12-5-4-10(2)18-12/h6-8,10,12H,3-5,9,15H2,1-2H3
InChIKeyWEXMQCHSZBBFIO-UHFFFAOYSA-N
MW283.39 g/mol
LogP2.34
Rot. Bonds5

About 4-ethoxy-2-[(5-methyloxolan-2-yl)methylsulfinyl]aniline

4-ethoxy-2-[(5-methyloxolan-2-yl)methylsulfinyl]aniline (PubChem CID 103143105) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is 4-ethoxy-2-[(5-methyloxolan-2-yl)methylsulfinyl]aniline.

Molecular Properties

Compound Name4-ethoxy-2-[(5-methyloxolan-2-yl)methylsulfinyl]aniline
PubChem CID103143105
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name4-ethoxy-2-[(5-methyloxolan-2-yl)methylsulfinyl]aniline
SMILESCCOc1ccc(N)c(S(=O)CC2CCC(C)O2)c1
InChIInChI=1S/C14H21NO3S/c1-3-17-11-6-7-13(15)14(8-11)19(16)9-12-5-4-10(2)18-12/h6-8,10,12H,3-5,9,15H2,1-2H3
InChIKeyWEXMQCHSZBBFIO-UHFFFAOYSA-N
XLogP2.34
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-2-[(5-methyloxolan-2-yl)methylsulfinyl]aniline?
The IUPAC name of 4-ethoxy-2-[(5-methyloxolan-2-yl)methylsulfinyl]aniline (CID 103143105) is 4-ethoxy-2-[(5-methyloxolan-2-yl)methylsulfinyl]aniline.
What is the SMILES notation for 4-ethoxy-2-[(5-methyloxolan-2-yl)methylsulfinyl]aniline?
The canonical SMILES for 4-ethoxy-2-[(5-methyloxolan-2-yl)methylsulfinyl]aniline is CCOc1ccc(N)c(S(=O)CC2CCC(C)O2)c1.
What is the InChIKey of 4-ethoxy-2-[(5-methyloxolan-2-yl)methylsulfinyl]aniline?
The InChIKey is WEXMQCHSZBBFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-3-17-11-6-7-13(15)14(8-11)19(16)9-12-5-4-10(2)18-12/h6-8,10,12H,3-5,9,15H2,1-2H3.
What are the key properties of 4-ethoxy-2-[(5-methyloxolan-2-yl)methylsulfinyl]aniline?
4-ethoxy-2-[(5-methyloxolan-2-yl)methylsulfinyl]aniline has a molecular weight of 283.39 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-2-[(5-methyloxolan-2-yl)methylsulfinyl]aniline is sourced from PubChem (CID 103143105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).