2-(tert-butylsulfinylmethyl)-4-chloroaniline

C11H16ClNOS — CID 79582481

IUPAC2-(tert-butylsulfinylmethyl)-4-chloroaniline
SMILESCC(C)(C)S(=O)Cc1cc(Cl)ccc1N
InChIInChI=1S/C11H16ClNOS/c1-11(2,3)15(14)7-8-6-9(12)4-5-10(8)13/h4-6H,7,13H2,1-3H3
InChIKeyRWUIUSFRTHKYTN-UHFFFAOYSA-N
MW245.78 g/mol
LogP2.97
Rot. Bonds2

About 2-(tert-butylsulfinylmethyl)-4-chloroaniline

2-(tert-butylsulfinylmethyl)-4-chloroaniline (PubChem CID 79582481) has the molecular formula C11H16ClNOS and a molecular weight of 245.78 g/mol. Its IUPAC name is 2-(tert-butylsulfinylmethyl)-4-chloroaniline.

Molecular Properties

Compound Name2-(tert-butylsulfinylmethyl)-4-chloroaniline
PubChem CID79582481
Molecular FormulaC11H16ClNOS
Molecular Weight245.78 g/mol
Exact Mass245.06
IUPAC Name2-(tert-butylsulfinylmethyl)-4-chloroaniline
SMILESCC(C)(C)S(=O)Cc1cc(Cl)ccc1N
InChIInChI=1S/C11H16ClNOS/c1-11(2,3)15(14)7-8-6-9(12)4-5-10(8)13/h4-6H,7,13H2,1-3H3
InChIKeyRWUIUSFRTHKYTN-UHFFFAOYSA-N
XLogP2.97
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.78
LogP ≤ 52.97
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
4-chloro-2-(3-methylbutylsulfinylmethyl)aniline
CID 107753972
4-chloro-2-(thiophen-2-ylsulfinylmethyl)aniline
CID 79582643
1-[[(S)-tert-butylsulfinyl]methyl]-2-[[(R)-tert-butylsulfinyl]methyl]benzene
CID 139198159
4-chloro-2-propylaniline
CID 23348961
4-chloro-2-(methylaminomethyl)aniline
CID 21064005
1-(1-tert-butylsulfinyl-3-methylbutan-2-yl)-4-chloro-2-ethylbenzene
CID 157358524
1-[(5-chloro-2-fluorophenyl)methylsulfinyl]-2-methylpropan-2-amine
CID 103051947
4-[(5-chloro-2-fluorophenyl)methylsulfinyl]-2-methylaniline
CID 103051912
4-(tert-butylsulfinylmethyl)aniline
CID 61303830
4-chloro-2-(dimethoxyphosphorylmethyl)aniline
CID 87612320
1-[[(S)-tert-butylsulfinyl]methyl]-4-[[(R)-tert-butylsulfinyl]methyl]benzene
CID 139198161

Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylsulfinylmethyl)-4-chloroaniline?
The IUPAC name of 2-(tert-butylsulfinylmethyl)-4-chloroaniline (CID 79582481) is 2-(tert-butylsulfinylmethyl)-4-chloroaniline.
What is the SMILES notation for 2-(tert-butylsulfinylmethyl)-4-chloroaniline?
The canonical SMILES for 2-(tert-butylsulfinylmethyl)-4-chloroaniline is CC(C)(C)S(=O)Cc1cc(Cl)ccc1N.
What is the InChIKey of 2-(tert-butylsulfinylmethyl)-4-chloroaniline?
The InChIKey is RWUIUSFRTHKYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNOS/c1-11(2,3)15(14)7-8-6-9(12)4-5-10(8)13/h4-6H,7,13H2,1-3H3.
What are the key properties of 2-(tert-butylsulfinylmethyl)-4-chloroaniline?
2-(tert-butylsulfinylmethyl)-4-chloroaniline has a molecular weight of 245.78 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylsulfinylmethyl)-4-chloroaniline is sourced from PubChem (CID 79582481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).