3-(3-ethoxypropylsulfinyl)-4-methylaniline

C12H19NO2S — CID 81190858

IUPAC3-(3-ethoxypropylsulfinyl)-4-methylaniline
SMILESCCOCCCS(=O)c1cc(N)ccc1C
InChIInChI=1S/C12H19NO2S/c1-3-15-7-4-8-16(14)12-9-11(13)6-5-10(12)2/h5-6,9H,3-4,7-8,13H2,1-2H3
InChIKeyCJQDLMLELQOHKK-UHFFFAOYSA-N
MW241.36 g/mol
LogP2.11
Rot. Bonds6

About 3-(3-ethoxypropylsulfinyl)-4-methylaniline

3-(3-ethoxypropylsulfinyl)-4-methylaniline (PubChem CID 81190858) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is 3-(3-ethoxypropylsulfinyl)-4-methylaniline.

Molecular Properties

Compound Name3-(3-ethoxypropylsulfinyl)-4-methylaniline
PubChem CID81190858
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Name3-(3-ethoxypropylsulfinyl)-4-methylaniline
SMILESCCOCCCS(=O)c1cc(N)ccc1C
InChIInChI=1S/C12H19NO2S/c1-3-15-7-4-8-16(14)12-9-11(13)6-5-10(12)2/h5-6,9H,3-4,7-8,13H2,1-2H3
InChIKeyCJQDLMLELQOHKK-UHFFFAOYSA-N
XLogP2.11
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-chloro-4-(3-ethoxypropylsulfinyl)aniline
CID 81182461
4-methyl-3-nonylsulfinylaniline
CID 81191018
4-(3-ethoxypropylsulfinyl)-3-fluoroaniline
CID 81193036
4-methyl-3-[2-(2-methylpropoxy)ethylsulfinyl]aniline
CID 106460020
4-methyl-3-(2-phenoxyethylsulfinyl)aniline
CID 81191188
4-methyl-3-(2-phenylsulfanylethylsulfinyl)aniline
CID 81183097
3-(3-ethoxypropylsulfinyl)-5-fluoroaniline
CID 81183099
2-(5-amino-2-methylphenyl)sulfinylacetonitrile
CID 81190853
2-chloro-4-(3-ethoxypropylsulfinyl)aniline
CID 81202350
4-methyl-3-methylsulfinylaniline
CID 79006286
4-methyl-3-[(4-methylphenyl)methylsulfinyl]aniline
CID 81191356
1-(5-amino-2-methylphenyl)sulfinylpropan-2-ol
CID 107889569

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxypropylsulfinyl)-4-methylaniline?
The IUPAC name of 3-(3-ethoxypropylsulfinyl)-4-methylaniline (CID 81190858) is 3-(3-ethoxypropylsulfinyl)-4-methylaniline.
What is the SMILES notation for 3-(3-ethoxypropylsulfinyl)-4-methylaniline?
The canonical SMILES for 3-(3-ethoxypropylsulfinyl)-4-methylaniline is CCOCCCS(=O)c1cc(N)ccc1C.
What is the InChIKey of 3-(3-ethoxypropylsulfinyl)-4-methylaniline?
The InChIKey is CJQDLMLELQOHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-3-15-7-4-8-16(14)12-9-11(13)6-5-10(12)2/h5-6,9H,3-4,7-8,13H2,1-2H3.
What are the key properties of 3-(3-ethoxypropylsulfinyl)-4-methylaniline?
3-(3-ethoxypropylsulfinyl)-4-methylaniline has a molecular weight of 241.36 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxypropylsulfinyl)-4-methylaniline is sourced from PubChem (CID 81190858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).