2-chloro-4-(2-methylbutylsulfinyl)aniline

C11H16ClNOS — CID 81201524

IUPAC2-chloro-4-(2-methylbutylsulfinyl)aniline
SMILESCCC(C)CS(=O)c1ccc(N)c(Cl)c1
InChIInChI=1S/C11H16ClNOS/c1-3-8(2)7-15(14)9-4-5-11(13)10(12)6-9/h4-6,8H,3,7,13H2,1-2H3
InChIKeySITPXSZEKGBNRY-UHFFFAOYSA-N
MW245.78 g/mol
LogP3.08
Rot. Bonds4

About 2-chloro-4-(2-methylbutylsulfinyl)aniline

2-chloro-4-(2-methylbutylsulfinyl)aniline (PubChem CID 81201524) has the molecular formula C11H16ClNOS and a molecular weight of 245.78 g/mol. Its IUPAC name is 2-chloro-4-(2-methylbutylsulfinyl)aniline.

Molecular Properties

Compound Name2-chloro-4-(2-methylbutylsulfinyl)aniline
PubChem CID81201524
Molecular FormulaC11H16ClNOS
Molecular Weight245.78 g/mol
Exact Mass245.06
IUPAC Name2-chloro-4-(2-methylbutylsulfinyl)aniline
SMILESCCC(C)CS(=O)c1ccc(N)c(Cl)c1
InChIInChI=1S/C11H16ClNOS/c1-3-8(2)7-15(14)9-4-5-11(13)10(12)6-9/h4-6,8H,3,7,13H2,1-2H3
InChIKeySITPXSZEKGBNRY-UHFFFAOYSA-N
XLogP3.08
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.78
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2-methylbutylsulfinyl)aniline?
The IUPAC name of 2-chloro-4-(2-methylbutylsulfinyl)aniline (CID 81201524) is 2-chloro-4-(2-methylbutylsulfinyl)aniline.
What is the SMILES notation for 2-chloro-4-(2-methylbutylsulfinyl)aniline?
The canonical SMILES for 2-chloro-4-(2-methylbutylsulfinyl)aniline is CCC(C)CS(=O)c1ccc(N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-(2-methylbutylsulfinyl)aniline?
The InChIKey is SITPXSZEKGBNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNOS/c1-3-8(2)7-15(14)9-4-5-11(13)10(12)6-9/h4-6,8H,3,7,13H2,1-2H3.
What are the key properties of 2-chloro-4-(2-methylbutylsulfinyl)aniline?
2-chloro-4-(2-methylbutylsulfinyl)aniline has a molecular weight of 245.78 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2-methylbutylsulfinyl)aniline is sourced from PubChem (CID 81201524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).