N-iodo-4-methylsulfonylcyclohexa-1,5-dien-1-amine

C7H10INO2S — CID 163772717

IUPACN-iodo-4-methylsulfonylcyclohexa-1,5-dien-1-amine
SMILESCS(=O)(=O)C1C=CC(NI)=CC1
InChIInChI=1S/C7H10INO2S/c1-12(10,11)7-4-2-6(9-8)3-5-7/h2-4,7,9H,5H2,1H3
InChIKeyMHUPFMKCVZUZHB-UHFFFAOYSA-N
MW299.13 g/mol
LogP1.18
Rot. Bonds2

About N-iodo-4-methylsulfonylcyclohexa-1,5-dien-1-amine

N-iodo-4-methylsulfonylcyclohexa-1,5-dien-1-amine (PubChem CID 163772717) has the molecular formula C7H10INO2S and a molecular weight of 299.13 g/mol. Its IUPAC name is N-iodo-4-methylsulfonylcyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound NameN-iodo-4-methylsulfonylcyclohexa-1,5-dien-1-amine
PubChem CID163772717
Molecular FormulaC7H10INO2S
Molecular Weight299.13 g/mol
Exact Mass298.95
IUPAC NameN-iodo-4-methylsulfonylcyclohexa-1,5-dien-1-amine
SMILESCS(=O)(=O)C1C=CC(NI)=CC1
InChIInChI=1S/C7H10INO2S/c1-12(10,11)7-4-2-6(9-8)3-5-7/h2-4,7,9H,5H2,1H3
InChIKeyMHUPFMKCVZUZHB-UHFFFAOYSA-N
XLogP1.18
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.13
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-iodo-4-methylsulfonylcyclohexa-1,5-dien-1-amine?
The IUPAC name of N-iodo-4-methylsulfonylcyclohexa-1,5-dien-1-amine (CID 163772717) is N-iodo-4-methylsulfonylcyclohexa-1,5-dien-1-amine.
What is the SMILES notation for N-iodo-4-methylsulfonylcyclohexa-1,5-dien-1-amine?
The canonical SMILES for N-iodo-4-methylsulfonylcyclohexa-1,5-dien-1-amine is CS(=O)(=O)C1C=CC(NI)=CC1.
What is the InChIKey of N-iodo-4-methylsulfonylcyclohexa-1,5-dien-1-amine?
The InChIKey is MHUPFMKCVZUZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10INO2S/c1-12(10,11)7-4-2-6(9-8)3-5-7/h2-4,7,9H,5H2,1H3.
What are the key properties of N-iodo-4-methylsulfonylcyclohexa-1,5-dien-1-amine?
N-iodo-4-methylsulfonylcyclohexa-1,5-dien-1-amine has a molecular weight of 299.13 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-iodo-4-methylsulfonylcyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 163772717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).