3-chloro-4-(3-ethoxypropylsulfinyl)aniline

C11H16ClNO2S — CID 81182461

IUPAC3-chloro-4-(3-ethoxypropylsulfinyl)aniline
SMILESCCOCCCS(=O)c1ccc(N)cc1Cl
InChIInChI=1S/C11H16ClNO2S/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
InChIKeyMBKSRIGFARVQOY-UHFFFAOYSA-N
MW261.77 g/mol
LogP2.46
Rot. Bonds6

About 3-chloro-4-(3-ethoxypropylsulfinyl)aniline

3-chloro-4-(3-ethoxypropylsulfinyl)aniline (PubChem CID 81182461) has the molecular formula C11H16ClNO2S and a molecular weight of 261.77 g/mol. Its IUPAC name is 3-chloro-4-(3-ethoxypropylsulfinyl)aniline.

Molecular Properties

Compound Name3-chloro-4-(3-ethoxypropylsulfinyl)aniline
PubChem CID81182461
Molecular FormulaC11H16ClNO2S
Molecular Weight261.77 g/mol
Exact Mass261.06
IUPAC Name3-chloro-4-(3-ethoxypropylsulfinyl)aniline
SMILESCCOCCCS(=O)c1ccc(N)cc1Cl
InChIInChI=1S/C11H16ClNO2S/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
InChIKeyMBKSRIGFARVQOY-UHFFFAOYSA-N
XLogP2.46
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.77
LogP ≤ 52.46
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-(3-ethoxypropylsulfinyl)-4-methylaniline
CID 81190858
4-(3-ethoxypropylsulfinyl)-3-fluoroaniline
CID 81193036
3-chloro-4-(3-phenoxypropylsulfinyl)aniline
CID 81182036
3-chloro-4-(4-methylpentylsulfinyl)aniline
CID 83162926
3-chloro-4-[3-(dimethylamino)propylsulfinyl]aniline
CID 114526901
3-chloro-4-(2-ethylsulfonylethylsulfinyl)aniline
CID 81181542
2-chloro-4-(3-ethoxypropylsulfinyl)aniline
CID 81202350
3-chloro-4-(4,4,4-trifluorobutylsulfinyl)aniline
CID 113327587
4-(4-amino-2-chlorophenyl)sulfinylbutanenitrile
CID 81182706
3-chloro-4-(3-pyrrolidin-1-ylpropylsulfinyl)aniline
CID 81182618
3-(4-amino-2-chlorophenyl)sulfinyl-N,N-dimethylpropanamide
CID 81181799
3-chloro-4-(cyclopropylmethylsulfinyl)aniline
CID 81182295

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3-ethoxypropylsulfinyl)aniline?
The IUPAC name of 3-chloro-4-(3-ethoxypropylsulfinyl)aniline (CID 81182461) is 3-chloro-4-(3-ethoxypropylsulfinyl)aniline.
What is the SMILES notation for 3-chloro-4-(3-ethoxypropylsulfinyl)aniline?
The canonical SMILES for 3-chloro-4-(3-ethoxypropylsulfinyl)aniline is CCOCCCS(=O)c1ccc(N)cc1Cl.
What is the InChIKey of 3-chloro-4-(3-ethoxypropylsulfinyl)aniline?
The InChIKey is MBKSRIGFARVQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO2S/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 3-chloro-4-(3-ethoxypropylsulfinyl)aniline?
3-chloro-4-(3-ethoxypropylsulfinyl)aniline has a molecular weight of 261.77 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3-ethoxypropylsulfinyl)aniline is sourced from PubChem (CID 81182461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).