4-[(4-iodophenyl)methylsulfinyl]aniline

C13H12INOS — CID 65478340

IUPAC4-[(4-iodophenyl)methylsulfinyl]aniline
SMILESNc1ccc(S(=O)Cc2ccc(I)cc2)cc1
InChIInChI=1S/C13H12INOS/c14-11-3-1-10(2-4-11)9-17(16)13-7-5-12(15)6-8-13/h1-8H,9,15H2
InChIKeyWGXBMSMTPXWYQO-UHFFFAOYSA-N
MW357.22 g/mol
LogP3.18
Rot. Bonds3

About 4-[(4-iodophenyl)methylsulfinyl]aniline

4-[(4-iodophenyl)methylsulfinyl]aniline (PubChem CID 65478340) has the molecular formula C13H12INOS and a molecular weight of 357.22 g/mol. Its IUPAC name is 4-[(4-iodophenyl)methylsulfinyl]aniline.

Molecular Properties

Compound Name4-[(4-iodophenyl)methylsulfinyl]aniline
PubChem CID65478340
Molecular FormulaC13H12INOS
Molecular Weight357.22 g/mol
Exact Mass356.97
IUPAC Name4-[(4-iodophenyl)methylsulfinyl]aniline
SMILESNc1ccc(S(=O)Cc2ccc(I)cc2)cc1
InChIInChI=1S/C13H12INOS/c14-11-3-1-10(2-4-11)9-17(16)13-7-5-12(15)6-8-13/h1-8H,9,15H2
InChIKeyWGXBMSMTPXWYQO-UHFFFAOYSA-N
XLogP3.18
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.22
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-4-[(4-iodophenyl)sulfinylmethyl]benzene
CID 154124087
4-[(4-bromophenyl)methylsulfinyl]aniline
CID 61368304
1-fluoro-4-[(4-iodophenyl)sulfinylmethyl]benzene
CID 154330077
4-[(4-methoxyphenyl)methylsulfinyl]aniline
CID 61368872
1-iodo-4-[(4-iodophenyl)methylsulfinylmethyl]benzene
CID 54230529
4-(2,3-dihydro-1H-inden-5-ylsulfinylmethyl)aniline
CID 61287818
2-[(4-iodophenyl)methylsulfinyl]pyridin-3-amine
CID 65476330
4-[(3-methylphenyl)sulfinylmethyl]aniline
CID 55138942
1-tert-butyl-4-[(4-tert-butylphenyl)sulfinylmethyl]benzene
CID 102104954
4-[(3-fluoro-5-nitrophenyl)methylsulfinyl]aniline
CID 115981212
4-[(4-aminophenyl)sulfinylmethyl]pyridine-2-carbonitrile
CID 63881039
ethane;4-iodoaniline
CID 91398425

Frequently Asked Questions

What is the IUPAC name of 4-[(4-iodophenyl)methylsulfinyl]aniline?
The IUPAC name of 4-[(4-iodophenyl)methylsulfinyl]aniline (CID 65478340) is 4-[(4-iodophenyl)methylsulfinyl]aniline.
What is the SMILES notation for 4-[(4-iodophenyl)methylsulfinyl]aniline?
The canonical SMILES for 4-[(4-iodophenyl)methylsulfinyl]aniline is Nc1ccc(S(=O)Cc2ccc(I)cc2)cc1.
What is the InChIKey of 4-[(4-iodophenyl)methylsulfinyl]aniline?
The InChIKey is WGXBMSMTPXWYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12INOS/c14-11-3-1-10(2-4-11)9-17(16)13-7-5-12(15)6-8-13/h1-8H,9,15H2.
What are the key properties of 4-[(4-iodophenyl)methylsulfinyl]aniline?
4-[(4-iodophenyl)methylsulfinyl]aniline has a molecular weight of 357.22 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-iodophenyl)methylsulfinyl]aniline is sourced from PubChem (CID 65478340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).