4-benzylsulfinyl-2-chloroaniline

C13H12ClNOS — CID 81202131

IUPAC4-benzylsulfinyl-2-chloroaniline
SMILESNc1ccc(S(=O)Cc2ccccc2)cc1Cl
InChIInChI=1S/C13H12ClNOS/c14-12-8-11(6-7-13(12)15)17(16)9-10-4-2-1-3-5-10/h1-8H,9,15H2
InChIKeyRLGMZZGDDUVOFP-UHFFFAOYSA-N
MW265.77 g/mol
LogP3.23
Rot. Bonds3

About 4-benzylsulfinyl-2-chloroaniline

4-benzylsulfinyl-2-chloroaniline (PubChem CID 81202131) has the molecular formula C13H12ClNOS and a molecular weight of 265.77 g/mol. Its IUPAC name is 4-benzylsulfinyl-2-chloroaniline.

Molecular Properties

Compound Name4-benzylsulfinyl-2-chloroaniline
PubChem CID81202131
Molecular FormulaC13H12ClNOS
Molecular Weight265.77 g/mol
Exact Mass265.03
IUPAC Name4-benzylsulfinyl-2-chloroaniline
SMILESNc1ccc(S(=O)Cc2ccccc2)cc1Cl
InChIInChI=1S/C13H12ClNOS/c14-12-8-11(6-7-13(12)15)17(16)9-10-4-2-1-3-5-10/h1-8H,9,15H2
InChIKeyRLGMZZGDDUVOFP-UHFFFAOYSA-N
XLogP3.23
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.77
LogP ≤ 53.23
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

2-chloro-4-[(2-fluorophenyl)methylsulfinyl]aniline
CID 81202034
2-chloro-4-[(1-methylpyrazol-4-yl)methylsulfinyl]aniline
CID 81202653
4-[(3-bromo-5-fluorophenyl)methylsulfinyl]-2-chloroaniline
CID 81202024
4-[(3,4-dichlorophenyl)methylsulfinyl]-2-fluoroaniline
CID 81190837
2-chloro-4-(2-methylsulfonylethylsulfinyl)aniline
CID 81202021
2-chloro-4-(2-methylbutylsulfinyl)aniline
CID 81201524
2-chloro-4-[(2-methyl-3-nitrophenyl)methylsulfinyl]aniline
CID 81202529
2-chloro-5-[(3,4-difluorophenyl)sulfinylmethyl]aniline
CID 61289028
3-[(3,4-dichlorophenyl)methylsulfinyl]aniline
CID 81181088
4-[(4-amino-3-chlorophenyl)sulfinylmethyl]-3-fluorobenzamide
CID 81201890
2-chloro-4-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]aniline
CID 81202572
2-chloro-4-(2-propoxyethylsulfinyl)aniline
CID 106460070

Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfinyl-2-chloroaniline?
The IUPAC name of 4-benzylsulfinyl-2-chloroaniline (CID 81202131) is 4-benzylsulfinyl-2-chloroaniline.
What is the SMILES notation for 4-benzylsulfinyl-2-chloroaniline?
The canonical SMILES for 4-benzylsulfinyl-2-chloroaniline is Nc1ccc(S(=O)Cc2ccccc2)cc1Cl.
What is the InChIKey of 4-benzylsulfinyl-2-chloroaniline?
The InChIKey is RLGMZZGDDUVOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNOS/c14-12-8-11(6-7-13(12)15)17(16)9-10-4-2-1-3-5-10/h1-8H,9,15H2.
What are the key properties of 4-benzylsulfinyl-2-chloroaniline?
4-benzylsulfinyl-2-chloroaniline has a molecular weight of 265.77 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfinyl-2-chloroaniline is sourced from PubChem (CID 81202131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).