2-[(4-iodophenyl)methylsulfonyl]ethanamine

C9H12INO2S — CID 81173403

IUPAC2-[(4-iodophenyl)methylsulfonyl]ethanamine
SMILESNCCS(=O)(=O)Cc1ccc(I)cc1
InChIInChI=1S/C9H12INO2S/c10-9-3-1-8(2-4-9)7-14(12,13)6-5-11/h1-4H,5-7,11H2
InChIKeySXKVUTILPQGPNS-UHFFFAOYSA-N
MW325.17 g/mol
LogP1.16
Rot. Bonds4

About 2-[(4-iodophenyl)methylsulfonyl]ethanamine

2-[(4-iodophenyl)methylsulfonyl]ethanamine (PubChem CID 81173403) has the molecular formula C9H12INO2S and a molecular weight of 325.17 g/mol. Its IUPAC name is 2-[(4-iodophenyl)methylsulfonyl]ethanamine.

Molecular Properties

Compound Name2-[(4-iodophenyl)methylsulfonyl]ethanamine
PubChem CID81173403
Molecular FormulaC9H12INO2S
Molecular Weight325.17 g/mol
Exact Mass324.96
IUPAC Name2-[(4-iodophenyl)methylsulfonyl]ethanamine
SMILESNCCS(=O)(=O)Cc1ccc(I)cc1
InChIInChI=1S/C9H12INO2S/c10-9-3-1-8(2-4-9)7-14(12,13)6-5-11/h1-4H,5-7,11H2
InChIKeySXKVUTILPQGPNS-UHFFFAOYSA-N
XLogP1.16
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.17
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-ethylphenyl)methylsulfonyl]ethanamine
CID 79017600
3-[(4-iodophenyl)methylsulfonyl]propanoic acid
CID 65478630
1,4-bis(2-bromoethylsulfonylmethyl)benzene
CID 66588969
2-[(5-bromo-3-pyridinyl)methylsulfonyl]ethanamine
CID 104814000
[4-(heptylsulfonylmethyl)phenyl]methanamine
CID 82182637
2-[2-[(4-propan-2-ylphenyl)methylsulfonyl]ethoxy]ethanamine
CID 82181159
1-(3-bromopropylsulfonylmethyl)-4-chlorobenzene
CID 69170163
2-(2-aminoethylsulfonyl)ethanamine;hydrochloride
CID 131728699
2-[2-[(4-nitrophenyl)methylsulfonyl]ethoxy]ethanamine
CID 82181158
1-(4-chlorophenyl)-4-[[4-(4-chlorophenyl)phenyl]methylsulfonylmethyl]benzene
CID 141025901
2-(4-iodophenyl)-2-[(4-iodophenyl)methylsulfonyl]acetaldehyde
CID 87581043
4-(3-aminopropyl)-N-(4-iodophenyl)benzenesulfonamide
CID 106029613

Frequently Asked Questions

What is the IUPAC name of 2-[(4-iodophenyl)methylsulfonyl]ethanamine?
The IUPAC name of 2-[(4-iodophenyl)methylsulfonyl]ethanamine (CID 81173403) is 2-[(4-iodophenyl)methylsulfonyl]ethanamine.
What is the SMILES notation for 2-[(4-iodophenyl)methylsulfonyl]ethanamine?
The canonical SMILES for 2-[(4-iodophenyl)methylsulfonyl]ethanamine is NCCS(=O)(=O)Cc1ccc(I)cc1.
What is the InChIKey of 2-[(4-iodophenyl)methylsulfonyl]ethanamine?
The InChIKey is SXKVUTILPQGPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12INO2S/c10-9-3-1-8(2-4-9)7-14(12,13)6-5-11/h1-4H,5-7,11H2.
What are the key properties of 2-[(4-iodophenyl)methylsulfonyl]ethanamine?
2-[(4-iodophenyl)methylsulfonyl]ethanamine has a molecular weight of 325.17 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-iodophenyl)methylsulfonyl]ethanamine is sourced from PubChem (CID 81173403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).