2-chloro-4-[2-(2-methylpropoxy)ethylsulfinyl]aniline

C12H18ClNO2S — CID 106460069

IUPAC2-chloro-4-[2-(2-methylpropoxy)ethylsulfinyl]aniline
SMILESCC(C)COCCS(=O)c1ccc(N)c(Cl)c1
InChIInChI=1S/C12H18ClNO2S/c1-9(2)8-16-5-6-17(15)10-3-4-12(14)11(13)7-10/h3-4,7,9H,5-6,8,14H2,1-2H3
InChIKeyIGAHSXSMNOYTOG-UHFFFAOYSA-N
MW275.80 g/mol
LogP2.70
Rot. Bonds6

About 2-chloro-4-[2-(2-methylpropoxy)ethylsulfinyl]aniline

2-chloro-4-[2-(2-methylpropoxy)ethylsulfinyl]aniline (PubChem CID 106460069) has the molecular formula C12H18ClNO2S and a molecular weight of 275.80 g/mol. Its IUPAC name is 2-chloro-4-[2-(2-methylpropoxy)ethylsulfinyl]aniline.

Molecular Properties

Compound Name2-chloro-4-[2-(2-methylpropoxy)ethylsulfinyl]aniline
PubChem CID106460069
Molecular FormulaC12H18ClNO2S
Molecular Weight275.80 g/mol
Exact Mass275.07
IUPAC Name2-chloro-4-[2-(2-methylpropoxy)ethylsulfinyl]aniline
SMILESCC(C)COCCS(=O)c1ccc(N)c(Cl)c1
InChIInChI=1S/C12H18ClNO2S/c1-9(2)8-16-5-6-17(15)10-3-4-12(14)11(13)7-10/h3-4,7,9H,5-6,8,14H2,1-2H3
InChIKeyIGAHSXSMNOYTOG-UHFFFAOYSA-N
XLogP2.70
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.80
LogP ≤ 52.70
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'}

Analyze 2-chloro-4-[2-(2-methylpropoxy)ethylsulfinyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-4-(2-propoxyethylsulfinyl)aniline
CID 106460070
4-(2-butoxyethylsulfinyl)-2-chloroaniline
CID 81201531
2-chloro-4-(3-ethoxypropylsulfinyl)aniline
CID 81202350
2-chloro-4-(2-methylsulfonylethylsulfinyl)aniline
CID 81202021
1-fluoro-3-[2-(2-methylpropoxy)ethylsulfinyl]benzene
CID 106458393
2-chloro-4-(2-methylbutylsulfinyl)aniline
CID 81201524
4-ethoxy-2-[2-(2-methylpropoxy)ethylsulfinyl]aniline
CID 106459972
4-methyl-3-[2-(2-methylpropoxy)ethylsulfinyl]aniline
CID 106460020
4-benzylsulfinyl-2-chloroaniline
CID 81202131
5-chloro-2-[2-(3-methylbutoxy)ethylsulfinyl]aniline
CID 81175813
2-[2-(2-methylpropoxy)ethylsulfinyl]-1,3-benzothiazol-6-amine
CID 106455863
2-chloro-4-[(1-methylpyrazol-4-yl)methylsulfinyl]aniline
CID 81202653

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[2-(2-methylpropoxy)ethylsulfinyl]aniline?
The IUPAC name of 2-chloro-4-[2-(2-methylpropoxy)ethylsulfinyl]aniline (CID 106460069) is 2-chloro-4-[2-(2-methylpropoxy)ethylsulfinyl]aniline.
What is the SMILES notation for 2-chloro-4-[2-(2-methylpropoxy)ethylsulfinyl]aniline?
The canonical SMILES for 2-chloro-4-[2-(2-methylpropoxy)ethylsulfinyl]aniline is CC(C)COCCS(=O)c1ccc(N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[2-(2-methylpropoxy)ethylsulfinyl]aniline?
The InChIKey is IGAHSXSMNOYTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO2S/c1-9(2)8-16-5-6-17(15)10-3-4-12(14)11(13)7-10/h3-4,7,9H,5-6,8,14H2,1-2H3.
What are the key properties of 2-chloro-4-[2-(2-methylpropoxy)ethylsulfinyl]aniline?
2-chloro-4-[2-(2-methylpropoxy)ethylsulfinyl]aniline has a molecular weight of 275.80 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[2-(2-methylpropoxy)ethylsulfinyl]aniline is sourced from PubChem (CID 106460069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).