3-(N-ethylanilino)propane-1-sulfinic acid

C11H17NO2S — CID 121219374

IUPAC3-(N-ethylanilino)propane-1-sulfinic acid
SMILESCCN(CCCS(=O)O)c1ccccc1
InChIInChI=1S/C11H17NO2S/c1-2-12(9-6-10-15(13)14)11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3,(H,13,14)
InChIKeyIRWDVYDIHLMCGQ-UHFFFAOYSA-N
MW227.33 g/mol
LogP2.12
Rot. Bonds6

About 3-(N-ethylanilino)propane-1-sulfinic acid

3-(N-ethylanilino)propane-1-sulfinic acid (PubChem CID 121219374) has the molecular formula C11H17NO2S and a molecular weight of 227.33 g/mol. Its IUPAC name is 3-(N-ethylanilino)propane-1-sulfinic acid.

Molecular Properties

Compound Name3-(N-ethylanilino)propane-1-sulfinic acid
PubChem CID121219374
Molecular FormulaC11H17NO2S
Molecular Weight227.33 g/mol
Exact Mass227.10
IUPAC Name3-(N-ethylanilino)propane-1-sulfinic acid
SMILESCCN(CCCS(=O)O)c1ccccc1
InChIInChI=1S/C11H17NO2S/c1-2-12(9-6-10-15(13)14)11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3,(H,13,14)
InChIKeyIRWDVYDIHLMCGQ-UHFFFAOYSA-N
XLogP2.12
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(N-ethylanilino)butanoic acid
CID 11390560
6-(N-ethylanilino)hexan-3-one
CID 106801166
N,N-diethylaniline
CID 7061
S-[2-(N-ethylanilino)ethyl] ethanethioate
CID 141102271
3-(N-ethylanilino)propylurea
CID 112708177
N-ethyl-N-(5-phenylpentyl)aniline
CID 57010126
3-(dibenzylamino)propane-1-sulfinic acid
CID 58794610
methyl N-[3-(N-ethylanilino)propyl]carbamate
CID 22765561
sodium 3-(N-ethylanilino)propane-1-sulfonate
CID 23685294
N-ethyl-N-(2-iodoethyl)aniline
CID 23460336
1-(2-tert-butylsulfinylethyl)-3-[3-(N-ethylanilino)propyl]-2-methylguanidine
CID 111831864
(N-ethylanilino)methanesulfinate
CID 174457845

Frequently Asked Questions

What is the IUPAC name of 3-(N-ethylanilino)propane-1-sulfinic acid?
The IUPAC name of 3-(N-ethylanilino)propane-1-sulfinic acid (CID 121219374) is 3-(N-ethylanilino)propane-1-sulfinic acid.
What is the SMILES notation for 3-(N-ethylanilino)propane-1-sulfinic acid?
The canonical SMILES for 3-(N-ethylanilino)propane-1-sulfinic acid is CCN(CCCS(=O)O)c1ccccc1.
What is the InChIKey of 3-(N-ethylanilino)propane-1-sulfinic acid?
The InChIKey is IRWDVYDIHLMCGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S/c1-2-12(9-6-10-15(13)14)11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3,(H,13,14).
What are the key properties of 3-(N-ethylanilino)propane-1-sulfinic acid?
3-(N-ethylanilino)propane-1-sulfinic acid has a molecular weight of 227.33 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-ethylanilino)propane-1-sulfinic acid is sourced from PubChem (CID 121219374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).