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

C12H18ClNOS — CID 107753972

IUPAC4-chloro-2-(3-methylbutylsulfinylmethyl)aniline
SMILESCC(C)CCS(=O)Cc1cc(Cl)ccc1N
InChIInChI=1S/C12H18ClNOS/c1-9(2)5-6-16(15)8-10-7-11(13)3-4-12(10)14/h3-4,7,9H,5-6,8,14H2,1-2H3
InChIKeyRGGWADQBLOUKMX-UHFFFAOYSA-N
MW259.80 g/mol
LogP3.22
Rot. Bonds5

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

4-chloro-2-(3-methylbutylsulfinylmethyl)aniline (PubChem CID 107753972) has the molecular formula C12H18ClNOS and a molecular weight of 259.80 g/mol. Its IUPAC name is 4-chloro-2-(3-methylbutylsulfinylmethyl)aniline.

Molecular Properties

Compound Name4-chloro-2-(3-methylbutylsulfinylmethyl)aniline
PubChem CID107753972
Molecular FormulaC12H18ClNOS
Molecular Weight259.80 g/mol
Exact Mass259.08
IUPAC Name4-chloro-2-(3-methylbutylsulfinylmethyl)aniline
SMILESCC(C)CCS(=O)Cc1cc(Cl)ccc1N
InChIInChI=1S/C12H18ClNOS/c1-9(2)5-6-16(15)8-10-7-11(13)3-4-12(10)14/h3-4,7,9H,5-6,8,14H2,1-2H3
InChIKeyRGGWADQBLOUKMX-UHFFFAOYSA-N
XLogP3.22
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.80
LogP ≤ 53.22
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

4-chloro-2-(propan-2-ylsulfinylmethyl)aniline
CID 79583038
2-(tert-butylsulfinylmethyl)-4-chloroaniline
CID 79582481
N-(2-amino-4-chlorophenyl)-2-(3-methylbutylsulfinyl)acetamide
CID 107753902
[2-fluoro-5-(3-methylbutylsulfinylmethyl)phenyl]methanamine
CID 114012326
4-chloro-2-[[2-methylpropyl(pentan-3-yl)amino]methyl]aniline
CID 79583045
[2-fluoro-3-(3-methylbutylsulfinylmethyl)phenyl]methanamine
CID 107767482
4-chloro-2-(thiophen-2-ylsulfinylmethyl)aniline
CID 79582643
5-chloro-2-[2-(3-methylbutoxy)ethylsulfinyl]aniline
CID 81175813
4-chloro-2-propylaniline
CID 23348961
3-bromo-5-(3-methylbutylsulfinylmethyl)aniline
CID 107753873
1-[(5-chloro-2-fluorophenyl)methylsulfinyl]butan-2-amine
CID 103051950
4-chloro-2-(methylaminomethyl)aniline
CID 21064005

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(3-methylbutylsulfinylmethyl)aniline?
The IUPAC name of 4-chloro-2-(3-methylbutylsulfinylmethyl)aniline (CID 107753972) is 4-chloro-2-(3-methylbutylsulfinylmethyl)aniline.
What is the SMILES notation for 4-chloro-2-(3-methylbutylsulfinylmethyl)aniline?
The canonical SMILES for 4-chloro-2-(3-methylbutylsulfinylmethyl)aniline is CC(C)CCS(=O)Cc1cc(Cl)ccc1N.
What is the InChIKey of 4-chloro-2-(3-methylbutylsulfinylmethyl)aniline?
The InChIKey is RGGWADQBLOUKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNOS/c1-9(2)5-6-16(15)8-10-7-11(13)3-4-12(10)14/h3-4,7,9H,5-6,8,14H2,1-2H3.
What are the key properties of 4-chloro-2-(3-methylbutylsulfinylmethyl)aniline?
4-chloro-2-(3-methylbutylsulfinylmethyl)aniline has a molecular weight of 259.80 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(3-methylbutylsulfinylmethyl)aniline is sourced from PubChem (CID 107753972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).