3-chloro-4-[3-(dimethylamino)propylsulfinyl]aniline

C11H17ClN2OS — CID 114526901

IUPAC3-chloro-4-[3-(dimethylamino)propylsulfinyl]aniline
SMILESCN(C)CCCS(=O)c1ccc(N)cc1Cl
InChIInChI=1S/C11H17ClN2OS/c1-14(2)6-3-7-16(15)11-5-4-9(13)8-10(11)12/h4-5,8H,3,6-7,13H2,1-2H3
InChIKeyLEIXAFUSSWFLBA-UHFFFAOYSA-N
MW260.79 g/mol
LogP1.98
Rot. Bonds5

About 3-chloro-4-[3-(dimethylamino)propylsulfinyl]aniline

3-chloro-4-[3-(dimethylamino)propylsulfinyl]aniline (PubChem CID 114526901) has the molecular formula C11H17ClN2OS and a molecular weight of 260.79 g/mol. Its IUPAC name is 3-chloro-4-[3-(dimethylamino)propylsulfinyl]aniline.

Molecular Properties

Compound Name3-chloro-4-[3-(dimethylamino)propylsulfinyl]aniline
PubChem CID114526901
Molecular FormulaC11H17ClN2OS
Molecular Weight260.79 g/mol
Exact Mass260.08
IUPAC Name3-chloro-4-[3-(dimethylamino)propylsulfinyl]aniline
SMILESCN(C)CCCS(=O)c1ccc(N)cc1Cl
InChIInChI=1S/C11H17ClN2OS/c1-14(2)6-3-7-16(15)11-5-4-9(13)8-10(11)12/h4-5,8H,3,6-7,13H2,1-2H3
InChIKeyLEIXAFUSSWFLBA-UHFFFAOYSA-N
XLogP1.98
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.79
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-(4-methylpentylsulfinyl)aniline
CID 83162926
3-chloro-4-(3-ethoxypropylsulfinyl)aniline
CID 81182461
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-(2-ethylsulfonylethylsulfinyl)aniline
CID 81181542
3-chloro-4-(3-pyrrolidin-1-ylpropylsulfinyl)aniline
CID 81182618
3-chloro-4-(3-phenoxypropylsulfinyl)aniline
CID 81182036
3-chloro-4-[2-(4-methylpiperazin-1-yl)ethylsulfinyl]aniline
CID 82892438
4-bromo-2-[3-(dimethylamino)propylsulfinyl]aniline
CID 114526931
3-chloro-4-(cyclopropylmethylsulfinyl)aniline
CID 81182295
3-chloro-4-(3-imidazol-1-ylpropylsulfinyl)aniline
CID 81182458

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[3-(dimethylamino)propylsulfinyl]aniline?
The IUPAC name of 3-chloro-4-[3-(dimethylamino)propylsulfinyl]aniline (CID 114526901) is 3-chloro-4-[3-(dimethylamino)propylsulfinyl]aniline.
What is the SMILES notation for 3-chloro-4-[3-(dimethylamino)propylsulfinyl]aniline?
The canonical SMILES for 3-chloro-4-[3-(dimethylamino)propylsulfinyl]aniline is CN(C)CCCS(=O)c1ccc(N)cc1Cl.
What is the InChIKey of 3-chloro-4-[3-(dimethylamino)propylsulfinyl]aniline?
The InChIKey is LEIXAFUSSWFLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2OS/c1-14(2)6-3-7-16(15)11-5-4-9(13)8-10(11)12/h4-5,8H,3,6-7,13H2,1-2H3.
What are the key properties of 3-chloro-4-[3-(dimethylamino)propylsulfinyl]aniline?
3-chloro-4-[3-(dimethylamino)propylsulfinyl]aniline has a molecular weight of 260.79 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[3-(dimethylamino)propylsulfinyl]aniline is sourced from PubChem (CID 114526901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).