3-iodo-4-(oxetan-3-ylsulfanyl)aniline

C9H10INOS — CID 79326933

IUPAC3-iodo-4-(oxetan-3-ylsulfanyl)aniline
SMILESNc1ccc(SC2COC2)c(I)c1
InChIInChI=1S/C9H10INOS/c10-8-3-6(11)1-2-9(8)13-7-4-12-5-7/h1-3,7H,4-5,11H2
InChIKeyXKMRKGSMNUXZKH-UHFFFAOYSA-N
MW307.16 g/mol
LogP2.36
Rot. Bonds2

About 3-iodo-4-(oxetan-3-ylsulfanyl)aniline

3-iodo-4-(oxetan-3-ylsulfanyl)aniline (PubChem CID 79326933) has the molecular formula C9H10INOS and a molecular weight of 307.16 g/mol. Its IUPAC name is 3-iodo-4-(oxetan-3-ylsulfanyl)aniline.

Molecular Properties

Compound Name3-iodo-4-(oxetan-3-ylsulfanyl)aniline
PubChem CID79326933
Molecular FormulaC9H10INOS
Molecular Weight307.16 g/mol
Exact Mass306.95
IUPAC Name3-iodo-4-(oxetan-3-ylsulfanyl)aniline
SMILESNc1ccc(SC2COC2)c(I)c1
InChIInChI=1S/C9H10INOS/c10-8-3-6(11)1-2-9(8)13-7-4-12-5-7/h1-3,7H,4-5,11H2
InChIKeyXKMRKGSMNUXZKH-UHFFFAOYSA-N
XLogP2.36
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.16
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-iodo-4-(oxetan-3-ylsulfanyl)aniline?
The IUPAC name of 3-iodo-4-(oxetan-3-ylsulfanyl)aniline (CID 79326933) is 3-iodo-4-(oxetan-3-ylsulfanyl)aniline.
What is the SMILES notation for 3-iodo-4-(oxetan-3-ylsulfanyl)aniline?
The canonical SMILES for 3-iodo-4-(oxetan-3-ylsulfanyl)aniline is Nc1ccc(SC2COC2)c(I)c1.
What is the InChIKey of 3-iodo-4-(oxetan-3-ylsulfanyl)aniline?
The InChIKey is XKMRKGSMNUXZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10INOS/c10-8-3-6(11)1-2-9(8)13-7-4-12-5-7/h1-3,7H,4-5,11H2.
What are the key properties of 3-iodo-4-(oxetan-3-ylsulfanyl)aniline?
3-iodo-4-(oxetan-3-ylsulfanyl)aniline has a molecular weight of 307.16 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-4-(oxetan-3-ylsulfanyl)aniline is sourced from PubChem (CID 79326933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).