7-iodo-2,3,4,5-tetrahydro-1λ6,5-benzothiazepine 1,1-dioxide

C9H10INO2S — CID 105357326

IUPAC7-iodo-2,3,4,5-tetrahydro-1λ6,5-benzothiazepine 1,1-dioxide
SMILESO=S1(=O)CCCNc2cc(I)ccc21
InChIInChI=1S/C9H10INO2S/c10-7-2-3-9-8(6-7)11-4-1-5-14(9,12)13/h2-3,6,11H,1,4-5H2
InChIKeyYLUIWZKJJALHQY-UHFFFAOYSA-N
MW323.16 g/mol
LogP1.88
Rot. Bonds

About 7-iodo-2,3,4,5-tetrahydro-1λ6,5-benzothiazepine 1,1-dioxide

7-iodo-2,3,4,5-tetrahydro-1λ6,5-benzothiazepine 1,1-dioxide (PubChem CID 105357326) has the molecular formula C9H10INO2S and a molecular weight of 323.16 g/mol. Its IUPAC name is 7-iodo-2,3,4,5-tetrahydro-1λ6,5-benzothiazepine 1,1-dioxide.

Molecular Properties

Compound Name7-iodo-2,3,4,5-tetrahydro-1λ6,5-benzothiazepine 1,1-dioxide
PubChem CID105357326
Molecular FormulaC9H10INO2S
Molecular Weight323.16 g/mol
Exact Mass322.95
IUPAC Name7-iodo-2,3,4,5-tetrahydro-1λ6,5-benzothiazepine 1,1-dioxide
SMILESO=S1(=O)CCCNc2cc(I)ccc21
InChIInChI=1S/C9H10INO2S/c10-7-2-3-9-8(6-7)11-4-1-5-14(9,12)13/h2-3,6,11H,1,4-5H2
InChIKeyYLUIWZKJJALHQY-UHFFFAOYSA-N
XLogP1.88
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.16
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-iodo-2,3,4,5-tetrahydro-1λ6,5-benzothiazepine 1,1-dioxide?
The IUPAC name of 7-iodo-2,3,4,5-tetrahydro-1λ6,5-benzothiazepine 1,1-dioxide (CID 105357326) is 7-iodo-2,3,4,5-tetrahydro-1λ6,5-benzothiazepine 1,1-dioxide.
What is the SMILES notation for 7-iodo-2,3,4,5-tetrahydro-1λ6,5-benzothiazepine 1,1-dioxide?
The canonical SMILES for 7-iodo-2,3,4,5-tetrahydro-1λ6,5-benzothiazepine 1,1-dioxide is O=S1(=O)CCCNc2cc(I)ccc21.
What is the InChIKey of 7-iodo-2,3,4,5-tetrahydro-1λ6,5-benzothiazepine 1,1-dioxide?
The InChIKey is YLUIWZKJJALHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10INO2S/c10-7-2-3-9-8(6-7)11-4-1-5-14(9,12)13/h2-3,6,11H,1,4-5H2.
What are the key properties of 7-iodo-2,3,4,5-tetrahydro-1λ6,5-benzothiazepine 1,1-dioxide?
7-iodo-2,3,4,5-tetrahydro-1λ6,5-benzothiazepine 1,1-dioxide has a molecular weight of 323.16 g/mol, XLogP of 1.88, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-iodo-2,3,4,5-tetrahydro-1λ6,5-benzothiazepine 1,1-dioxide is sourced from PubChem (CID 105357326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).