4-chloro-3-(pyridin-2-ylmethylsulfinyl)aniline

C12H11ClN2OS — CID 81201349

IUPAC4-chloro-3-(pyridin-2-ylmethylsulfinyl)aniline
SMILESNc1ccc(Cl)c(S(=O)Cc2ccccn2)c1
InChIInChI=1S/C12H11ClN2OS/c13-11-5-4-9(14)7-12(11)17(16)8-10-3-1-2-6-15-10/h1-7H,8,14H2
InChIKeySEXCOYCHSIWOHO-UHFFFAOYSA-N
MW266.75 g/mol
LogP2.62
Rot. Bonds3

About 4-chloro-3-(pyridin-2-ylmethylsulfinyl)aniline

4-chloro-3-(pyridin-2-ylmethylsulfinyl)aniline (PubChem CID 81201349) has the molecular formula C12H11ClN2OS and a molecular weight of 266.75 g/mol. Its IUPAC name is 4-chloro-3-(pyridin-2-ylmethylsulfinyl)aniline.

Molecular Properties

Compound Name4-chloro-3-(pyridin-2-ylmethylsulfinyl)aniline
PubChem CID81201349
Molecular FormulaC12H11ClN2OS
Molecular Weight266.75 g/mol
Exact Mass266.03
IUPAC Name4-chloro-3-(pyridin-2-ylmethylsulfinyl)aniline
SMILESNc1ccc(Cl)c(S(=O)Cc2ccccn2)c1
InChIInChI=1S/C12H11ClN2OS/c13-11-5-4-9(14)7-12(11)17(16)8-10-3-1-2-6-15-10/h1-7H,8,14H2
InChIKeySEXCOYCHSIWOHO-UHFFFAOYSA-N
XLogP2.62
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.75
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(pyridin-2-ylmethylsulfinyl)aniline?
The IUPAC name of 4-chloro-3-(pyridin-2-ylmethylsulfinyl)aniline (CID 81201349) is 4-chloro-3-(pyridin-2-ylmethylsulfinyl)aniline.
What is the SMILES notation for 4-chloro-3-(pyridin-2-ylmethylsulfinyl)aniline?
The canonical SMILES for 4-chloro-3-(pyridin-2-ylmethylsulfinyl)aniline is Nc1ccc(Cl)c(S(=O)Cc2ccccn2)c1.
What is the InChIKey of 4-chloro-3-(pyridin-2-ylmethylsulfinyl)aniline?
The InChIKey is SEXCOYCHSIWOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2OS/c13-11-5-4-9(14)7-12(11)17(16)8-10-3-1-2-6-15-10/h1-7H,8,14H2.
What are the key properties of 4-chloro-3-(pyridin-2-ylmethylsulfinyl)aniline?
4-chloro-3-(pyridin-2-ylmethylsulfinyl)aniline has a molecular weight of 266.75 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(pyridin-2-ylmethylsulfinyl)aniline is sourced from PubChem (CID 81201349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).