3-chloro-4-(2-ethylsulfonylethylsulfinyl)aniline

C10H14ClNO3S2 — CID 81181542

IUPAC3-chloro-4-(2-ethylsulfonylethylsulfinyl)aniline
SMILESCCS(=O)(=O)CCS(=O)c1ccc(N)cc1Cl
InChIInChI=1S/C10H14ClNO3S2/c1-2-17(14,15)6-5-16(13)10-4-3-8(12)7-9(10)11/h3-4,7H,2,5-6,12H2,1H3
InChIKeyJJEYOHHLVUIKJT-UHFFFAOYSA-N
MW295.81 g/mol
LogP1.46
Rot. Bonds5

About 3-chloro-4-(2-ethylsulfonylethylsulfinyl)aniline

3-chloro-4-(2-ethylsulfonylethylsulfinyl)aniline (PubChem CID 81181542) has the molecular formula C10H14ClNO3S2 and a molecular weight of 295.81 g/mol. Its IUPAC name is 3-chloro-4-(2-ethylsulfonylethylsulfinyl)aniline.

Molecular Properties

Compound Name3-chloro-4-(2-ethylsulfonylethylsulfinyl)aniline
PubChem CID81181542
Molecular FormulaC10H14ClNO3S2
Molecular Weight295.81 g/mol
Exact Mass295.01
IUPAC Name3-chloro-4-(2-ethylsulfonylethylsulfinyl)aniline
SMILESCCS(=O)(=O)CCS(=O)c1ccc(N)cc1Cl
InChIInChI=1S/C10H14ClNO3S2/c1-2-17(14,15)6-5-16(13)10-4-3-8(12)7-9(10)11/h3-4,7H,2,5-6,12H2,1H3
InChIKeyJJEYOHHLVUIKJT-UHFFFAOYSA-N
XLogP1.46
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-(3-ethoxypropylsulfinyl)aniline
CID 81182461
3-chloro-4-(4-methylpentylsulfinyl)aniline
CID 83162926
3-chloro-4-[3-(dimethylamino)propylsulfinyl]aniline
CID 114526901
3-methoxy-4-(2-propylsulfonylethylsulfinyl)aniline
CID 106735800
3-chloro-4-(3-pyrrolidin-1-ylpropylsulfinyl)aniline
CID 81182618
3-chloro-4-[2-(4-methylpiperazin-1-yl)ethylsulfinyl]aniline
CID 82892438
3-(4-amino-2-chlorophenyl)sulfinyl-N,N-dimethylpropanamide
CID 81181799
4-(4-amino-2-chlorophenyl)sulfinylbutanenitrile
CID 81182706
3-chloro-4-(4,4,4-trifluorobutylsulfinyl)aniline
CID 113327587
3-chloro-4-(cyclopropylmethylsulfinyl)aniline
CID 81182295
3-chloro-4-[(5-ethylthiophen-2-yl)methylsulfinyl]aniline
CID 81182042
3-chloro-4-(3-phenoxypropylsulfinyl)aniline
CID 81182036

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(2-ethylsulfonylethylsulfinyl)aniline?
The IUPAC name of 3-chloro-4-(2-ethylsulfonylethylsulfinyl)aniline (CID 81181542) is 3-chloro-4-(2-ethylsulfonylethylsulfinyl)aniline.
What is the SMILES notation for 3-chloro-4-(2-ethylsulfonylethylsulfinyl)aniline?
The canonical SMILES for 3-chloro-4-(2-ethylsulfonylethylsulfinyl)aniline is CCS(=O)(=O)CCS(=O)c1ccc(N)cc1Cl.
What is the InChIKey of 3-chloro-4-(2-ethylsulfonylethylsulfinyl)aniline?
The InChIKey is JJEYOHHLVUIKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClNO3S2/c1-2-17(14,15)6-5-16(13)10-4-3-8(12)7-9(10)11/h3-4,7H,2,5-6,12H2,1H3.
What are the key properties of 3-chloro-4-(2-ethylsulfonylethylsulfinyl)aniline?
3-chloro-4-(2-ethylsulfonylethylsulfinyl)aniline has a molecular weight of 295.81 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2-ethylsulfonylethylsulfinyl)aniline is sourced from PubChem (CID 81181542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).