3-chloro-2-(2-ethylhexylsulfinyl)aniline

C14H22ClNOS — CID 81185827

IUPAC3-chloro-2-(2-ethylhexylsulfinyl)aniline
SMILESCCCCC(CC)CS(=O)c1c(N)cccc1Cl
InChIInChI=1S/C14H22ClNOS/c1-3-5-7-11(4-2)10-18(17)14-12(15)8-6-9-13(14)16/h6,8-9,11H,3-5,7,10,16H2,1-2H3
InChIKeyYUUUAMHJPIBECI-UHFFFAOYSA-N
MW287.86 g/mol
LogP4.25
Rot. Bonds7

About 3-chloro-2-(2-ethylhexylsulfinyl)aniline

3-chloro-2-(2-ethylhexylsulfinyl)aniline (PubChem CID 81185827) has the molecular formula C14H22ClNOS and a molecular weight of 287.86 g/mol. Its IUPAC name is 3-chloro-2-(2-ethylhexylsulfinyl)aniline.

Molecular Properties

Compound Name3-chloro-2-(2-ethylhexylsulfinyl)aniline
PubChem CID81185827
Molecular FormulaC14H22ClNOS
Molecular Weight287.86 g/mol
Exact Mass287.11
IUPAC Name3-chloro-2-(2-ethylhexylsulfinyl)aniline
SMILESCCCCC(CC)CS(=O)c1c(N)cccc1Cl
InChIInChI=1S/C14H22ClNOS/c1-3-5-7-11(4-2)10-18(17)14-12(15)8-6-9-13(14)16/h6,8-9,11H,3-5,7,10,16H2,1-2H3
InChIKeyYUUUAMHJPIBECI-UHFFFAOYSA-N
XLogP4.25
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.86
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-ethylhexylsulfinyl)-2-methylaniline
CID 81190456
3-chloro-2-(2-methylpropylsulfinyl)aniline
CID 81184949
3-chloro-2-propylsulfinylaniline
CID 81185466
4-(2-ethylhexylsulfinyl)-2-methylaniline
CID 81182649
3-chloro-2-(methoxymethylsulfinyl)aniline
CID 81184118
2-ethylhexyl 2-amino-6-chlorobenzoate
CID 63663634
3-chloro-2-(3-ethylsulfonylpropylsulfinyl)aniline
CID 81186140
3-chloro-2-(2-ethylhexoxymethyl)aniline
CID 63747486
4-bromo-2-(2-ethylhexylsulfinyl)aniline
CID 81207399
3-chloro-2-(3-methylsulfonylpropylsulfinyl)aniline
CID 81185705
2-(2-amino-6-chlorophenyl)sulfinyl-N-butylpropanamide
CID 81186246
3-chloro-2-[(2-chlorophenyl)methylsulfinyl]aniline
CID 81185714

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(2-ethylhexylsulfinyl)aniline?
The IUPAC name of 3-chloro-2-(2-ethylhexylsulfinyl)aniline (CID 81185827) is 3-chloro-2-(2-ethylhexylsulfinyl)aniline.
What is the SMILES notation for 3-chloro-2-(2-ethylhexylsulfinyl)aniline?
The canonical SMILES for 3-chloro-2-(2-ethylhexylsulfinyl)aniline is CCCCC(CC)CS(=O)c1c(N)cccc1Cl.
What is the InChIKey of 3-chloro-2-(2-ethylhexylsulfinyl)aniline?
The InChIKey is YUUUAMHJPIBECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNOS/c1-3-5-7-11(4-2)10-18(17)14-12(15)8-6-9-13(14)16/h6,8-9,11H,3-5,7,10,16H2,1-2H3.
What are the key properties of 3-chloro-2-(2-ethylhexylsulfinyl)aniline?
3-chloro-2-(2-ethylhexylsulfinyl)aniline has a molecular weight of 287.86 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(2-ethylhexylsulfinyl)aniline is sourced from PubChem (CID 81185827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).