1-[(4-iodophenyl)methylsulfinyl]butan-2-amine

C11H16INOS — CID 81189506

IUPAC1-[(4-iodophenyl)methylsulfinyl]butan-2-amine
SMILESCCC(N)CS(=O)Cc1ccc(I)cc1
InChIInChI=1S/C11H16INOS/c1-2-11(13)8-15(14)7-9-3-5-10(12)6-4-9/h3-6,11H,2,7-8,13H2,1H3
InChIKeyAXJMHLNXFVQQCW-UHFFFAOYSA-N
MW337.23 g/mol
LogP2.28
Rot. Bonds5

About 1-[(4-iodophenyl)methylsulfinyl]butan-2-amine

1-[(4-iodophenyl)methylsulfinyl]butan-2-amine (PubChem CID 81189506) has the molecular formula C11H16INOS and a molecular weight of 337.23 g/mol. Its IUPAC name is 1-[(4-iodophenyl)methylsulfinyl]butan-2-amine.

Molecular Properties

Compound Name1-[(4-iodophenyl)methylsulfinyl]butan-2-amine
PubChem CID81189506
Molecular FormulaC11H16INOS
Molecular Weight337.23 g/mol
Exact Mass337.00
IUPAC Name1-[(4-iodophenyl)methylsulfinyl]butan-2-amine
SMILESCCC(N)CS(=O)Cc1ccc(I)cc1
InChIInChI=1S/C11H16INOS/c1-2-11(13)8-15(14)7-9-3-5-10(12)6-4-9/h3-6,11H,2,7-8,13H2,1H3
InChIKeyAXJMHLNXFVQQCW-UHFFFAOYSA-N
XLogP2.28
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.23
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2-aminobutylsulfinylmethyl)phenol
CID 81189386
1-[(4-nitrophenyl)methylsulfinyl]butan-2-amine
CID 81189509
1-iodo-4-[(4-iodophenyl)methylsulfinylmethyl]benzene
CID 54230529
4-[(4-iodophenyl)methylsulfinyl]butan-2-amine
CID 81194469
3-(2-aminobutylsulfinylmethyl)benzonitrile
CID 81188233
1-[(1-ethylpyrazol-4-yl)methylsulfinyl]butan-2-amine
CID 81188225
1-[(2,4,6-trimethylphenyl)methylsulfinyl]butan-2-amine
CID 81188470
2-(2-aminobutylsulfinylmethyl)benzonitrile
CID 81189156
6-benzylsulfinylhexan-3-amine
CID 106807939
1-[(2-bromo-4-fluorophenyl)methylsulfinyl]butan-2-amine
CID 81188468
1-[(2-methoxy-3-pyridinyl)methylsulfinyl]butan-2-amine
CID 81189280
1-(4-iodophenyl)pentan-2-amine
CID 65478921

Frequently Asked Questions

What is the IUPAC name of 1-[(4-iodophenyl)methylsulfinyl]butan-2-amine?
The IUPAC name of 1-[(4-iodophenyl)methylsulfinyl]butan-2-amine (CID 81189506) is 1-[(4-iodophenyl)methylsulfinyl]butan-2-amine.
What is the SMILES notation for 1-[(4-iodophenyl)methylsulfinyl]butan-2-amine?
The canonical SMILES for 1-[(4-iodophenyl)methylsulfinyl]butan-2-amine is CCC(N)CS(=O)Cc1ccc(I)cc1.
What is the InChIKey of 1-[(4-iodophenyl)methylsulfinyl]butan-2-amine?
The InChIKey is AXJMHLNXFVQQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16INOS/c1-2-11(13)8-15(14)7-9-3-5-10(12)6-4-9/h3-6,11H,2,7-8,13H2,1H3.
What are the key properties of 1-[(4-iodophenyl)methylsulfinyl]butan-2-amine?
1-[(4-iodophenyl)methylsulfinyl]butan-2-amine has a molecular weight of 337.23 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-iodophenyl)methylsulfinyl]butan-2-amine is sourced from PubChem (CID 81189506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).