9-hydroxy-10-iodo-3,4-dihydro-2H-[1]benzothiolo[2,3-f][1,4]thiazepin-5-one

C11H8INO2S2 — CID 54592269

IUPAC9-hydroxy-10-iodo-3,4-dihydro-2H-[1]benzothiolo[2,3-f][1,4]thiazepin-5-one
SMILESO=C1NCCSc2c1sc1ccc(O)c(I)c21
InChIInChI=1S/C11H8INO2S2/c12-8-5(14)1-2-6-7(8)9-10(17-6)11(15)13-3-4-16-9/h1-2,14H,3-4H2,(H,13,15)
InChIKeyFWXIKQAZCDAIKV-UHFFFAOYSA-N
MW377.23 g/mol
LogP3.05
Rot. Bonds

About 9-hydroxy-10-iodo-3,4-dihydro-2H-[1]benzothiolo[2,3-f][1,4]thiazepin-5-one

9-hydroxy-10-iodo-3,4-dihydro-2H-[1]benzothiolo[2,3-f][1,4]thiazepin-5-one (PubChem CID 54592269) has the molecular formula C11H8INO2S2 and a molecular weight of 377.23 g/mol. Its IUPAC name is 9-hydroxy-10-iodo-3,4-dihydro-2H-[1]benzothiolo[2,3-f][1,4]thiazepin-5-one.

Molecular Properties

Compound Name9-hydroxy-10-iodo-3,4-dihydro-2H-[1]benzothiolo[2,3-f][1,4]thiazepin-5-one
PubChem CID54592269
Molecular FormulaC11H8INO2S2
Molecular Weight377.23 g/mol
Exact Mass376.90
IUPAC Name9-hydroxy-10-iodo-3,4-dihydro-2H-[1]benzothiolo[2,3-f][1,4]thiazepin-5-one
SMILESO=C1NCCSc2c1sc1ccc(O)c(I)c21
InChIInChI=1S/C11H8INO2S2/c12-8-5(14)1-2-6-7(8)9-10(17-6)11(15)13-3-4-16-9/h1-2,14H,3-4H2,(H,13,15)
InChIKeyFWXIKQAZCDAIKV-UHFFFAOYSA-N
XLogP3.05
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.23
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-10-iodo-3,4-dihydro-2H-[1]benzothiolo[2,3-f][1,4]thiazepin-5-one?
The IUPAC name of 9-hydroxy-10-iodo-3,4-dihydro-2H-[1]benzothiolo[2,3-f][1,4]thiazepin-5-one (CID 54592269) is 9-hydroxy-10-iodo-3,4-dihydro-2H-[1]benzothiolo[2,3-f][1,4]thiazepin-5-one.
What is the SMILES notation for 9-hydroxy-10-iodo-3,4-dihydro-2H-[1]benzothiolo[2,3-f][1,4]thiazepin-5-one?
The canonical SMILES for 9-hydroxy-10-iodo-3,4-dihydro-2H-[1]benzothiolo[2,3-f][1,4]thiazepin-5-one is O=C1NCCSc2c1sc1ccc(O)c(I)c21.
What is the InChIKey of 9-hydroxy-10-iodo-3,4-dihydro-2H-[1]benzothiolo[2,3-f][1,4]thiazepin-5-one?
The InChIKey is FWXIKQAZCDAIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8INO2S2/c12-8-5(14)1-2-6-7(8)9-10(17-6)11(15)13-3-4-16-9/h1-2,14H,3-4H2,(H,13,15).
What are the key properties of 9-hydroxy-10-iodo-3,4-dihydro-2H-[1]benzothiolo[2,3-f][1,4]thiazepin-5-one?
9-hydroxy-10-iodo-3,4-dihydro-2H-[1]benzothiolo[2,3-f][1,4]thiazepin-5-one has a molecular weight of 377.23 g/mol, XLogP of 3.05, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxy-10-iodo-3,4-dihydro-2H-[1]benzothiolo[2,3-f][1,4]thiazepin-5-one is sourced from PubChem (CID 54592269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).