5-chloro-2-[2-(3-methylbutoxy)ethylsulfinyl]aniline

C13H20ClNO2S — CID 81175813

IUPAC5-chloro-2-[2-(3-methylbutoxy)ethylsulfinyl]aniline
SMILESCC(C)CCOCCS(=O)c1ccc(Cl)cc1N
InChIInChI=1S/C13H20ClNO2S/c1-10(2)5-6-17-7-8-18(16)13-4-3-11(14)9-12(13)15/h3-4,9-10H,5-8,15H2,1-2H3
InChIKeyHSKXJPCUULEFDF-UHFFFAOYSA-N
MW289.83 g/mol
LogP3.09
Rot. Bonds7

About 5-chloro-2-[2-(3-methylbutoxy)ethylsulfinyl]aniline

5-chloro-2-[2-(3-methylbutoxy)ethylsulfinyl]aniline (PubChem CID 81175813) has the molecular formula C13H20ClNO2S and a molecular weight of 289.83 g/mol. Its IUPAC name is 5-chloro-2-[2-(3-methylbutoxy)ethylsulfinyl]aniline.

Molecular Properties

Compound Name5-chloro-2-[2-(3-methylbutoxy)ethylsulfinyl]aniline
PubChem CID81175813
Molecular FormulaC13H20ClNO2S
Molecular Weight289.83 g/mol
Exact Mass289.09
IUPAC Name5-chloro-2-[2-(3-methylbutoxy)ethylsulfinyl]aniline
SMILESCC(C)CCOCCS(=O)c1ccc(Cl)cc1N
InChIInChI=1S/C13H20ClNO2S/c1-10(2)5-6-17-7-8-18(16)13-4-3-11(14)9-12(13)15/h3-4,9-10H,5-8,15H2,1-2H3
InChIKeyHSKXJPCUULEFDF-UHFFFAOYSA-N
XLogP3.09
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.83
LogP ≤ 53.09
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

4-[2-(3-methylbutoxy)ethylsulfinyl]pyridin-3-amine
CID 62113145
5-chloro-2-propylsulfinylaniline
CID 81175936
5-chloro-2-(2-methylsulfonylethylsulfinyl)aniline
CID 81175460
5-chloro-2-(3,3-dimethylbutylsulfinyl)aniline
CID 81175330
5-chloro-2-heptylsulfinylaniline
CID 81175948
4-chloro-2-(2-methoxyethylsulfinyl)aniline
CID 81180933
5-bromo-2-(2-propoxyethylsulfinyl)aniline
CID 106459999
5-chloro-2-(2,2-difluoroethylsulfinyl)aniline
CID 81175816
4-chloro-2-N-[2-(3-methylbutoxy)ethyl]benzene-1,2-diamine
CID 113315721
5-chloro-2-[(4-chlorophenyl)methylsulfinyl]aniline
CID 81175311
3-(2-amino-4-chlorophenyl)sulfinyl-N-ethylpropanamide
CID 81175579
2-(2-amino-4-chlorophenyl)sulfinyl-5-chloroaniline
CID 21272515

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-(3-methylbutoxy)ethylsulfinyl]aniline?
The IUPAC name of 5-chloro-2-[2-(3-methylbutoxy)ethylsulfinyl]aniline (CID 81175813) is 5-chloro-2-[2-(3-methylbutoxy)ethylsulfinyl]aniline.
What is the SMILES notation for 5-chloro-2-[2-(3-methylbutoxy)ethylsulfinyl]aniline?
The canonical SMILES for 5-chloro-2-[2-(3-methylbutoxy)ethylsulfinyl]aniline is CC(C)CCOCCS(=O)c1ccc(Cl)cc1N.
What is the InChIKey of 5-chloro-2-[2-(3-methylbutoxy)ethylsulfinyl]aniline?
The InChIKey is HSKXJPCUULEFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO2S/c1-10(2)5-6-17-7-8-18(16)13-4-3-11(14)9-12(13)15/h3-4,9-10H,5-8,15H2,1-2H3.
What are the key properties of 5-chloro-2-[2-(3-methylbutoxy)ethylsulfinyl]aniline?
5-chloro-2-[2-(3-methylbutoxy)ethylsulfinyl]aniline has a molecular weight of 289.83 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2-(3-methylbutoxy)ethylsulfinyl]aniline is sourced from PubChem (CID 81175813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).