4-(3-ethoxypropylsulfinyl)-3-fluoroaniline

C11H16FNO2S — CID 81193036

IUPAC4-(3-ethoxypropylsulfinyl)-3-fluoroaniline
SMILESCCOCCCS(=O)c1ccc(N)cc1F
InChIInChI=1S/C11H16FNO2S/c1-2-15-6-3-7-16(14)11-5-4-9(13)8-10(11)12/h4-5,8H,2-3,6-7,13H2,1H3
InChIKeySMSOVFWTNRCFBE-UHFFFAOYSA-N
MW245.32 g/mol
LogP1.94
Rot. Bonds6

About 4-(3-ethoxypropylsulfinyl)-3-fluoroaniline

4-(3-ethoxypropylsulfinyl)-3-fluoroaniline (PubChem CID 81193036) has the molecular formula C11H16FNO2S and a molecular weight of 245.32 g/mol. Its IUPAC name is 4-(3-ethoxypropylsulfinyl)-3-fluoroaniline.

Molecular Properties

Compound Name4-(3-ethoxypropylsulfinyl)-3-fluoroaniline
PubChem CID81193036
Molecular FormulaC11H16FNO2S
Molecular Weight245.32 g/mol
Exact Mass245.09
IUPAC Name4-(3-ethoxypropylsulfinyl)-3-fluoroaniline
SMILESCCOCCCS(=O)c1ccc(N)cc1F
InChIInChI=1S/C11H16FNO2S/c1-2-15-6-3-7-16(14)11-5-4-9(13)8-10(11)12/h4-5,8H,2-3,6-7,13H2,1H3
InChIKeySMSOVFWTNRCFBE-UHFFFAOYSA-N
XLogP1.94
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.94
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
3-(3-ethoxypropylsulfinyl)-4-methylaniline
CID 81190858
4-(4-amino-2-fluorophenyl)sulfinyl-N,N-dimethylbutanamide
CID 81193147
3-(3-ethoxypropylsulfinyl)-5-fluoroaniline
CID 81183099
4-[3-(2,4-difluorophenyl)sulfinylpropoxy]aniline
CID 61287414
3-fluoro-4-[2-(4-methoxyphenyl)ethylsulfinyl]aniline
CID 81192156
3-fluoro-4-(2-pyridin-4-ylethylsulfinyl)aniline
CID 81193026
4-butylsulfinyl-3-methoxyaniline
CID 81194261
2-chloro-4-(3-ethoxypropylsulfinyl)aniline
CID 81202350
2-(2-ethoxyethylsulfinyl)-5-(trifluoromethyl)aniline
CID 81174929
5-(2,4-difluorophenyl)sulfinylpentan-2-amine
CID 64652840
4-[(3,4-dimethylphenyl)methylsulfinyl]-3-fluoroaniline
CID 81192692

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethoxypropylsulfinyl)-3-fluoroaniline?
The IUPAC name of 4-(3-ethoxypropylsulfinyl)-3-fluoroaniline (CID 81193036) is 4-(3-ethoxypropylsulfinyl)-3-fluoroaniline.
What is the SMILES notation for 4-(3-ethoxypropylsulfinyl)-3-fluoroaniline?
The canonical SMILES for 4-(3-ethoxypropylsulfinyl)-3-fluoroaniline is CCOCCCS(=O)c1ccc(N)cc1F.
What is the InChIKey of 4-(3-ethoxypropylsulfinyl)-3-fluoroaniline?
The InChIKey is SMSOVFWTNRCFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FNO2S/c1-2-15-6-3-7-16(14)11-5-4-9(13)8-10(11)12/h4-5,8H,2-3,6-7,13H2,1H3.
What are the key properties of 4-(3-ethoxypropylsulfinyl)-3-fluoroaniline?
4-(3-ethoxypropylsulfinyl)-3-fluoroaniline has a molecular weight of 245.32 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethoxypropylsulfinyl)-3-fluoroaniline is sourced from PubChem (CID 81193036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).