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

C11H9NO2S2 — CID 45258277

IUPAC9-hydroxy-3,4-dihydro-2H-[1]benzothiolo[2,3-f][1,4]thiazepin-5-one
SMILESO=C1NCCSc2c1sc1ccc(O)cc21
InChIInChI=1S/C11H9NO2S2/c13-6-1-2-8-7(5-6)9-10(16-8)11(14)12-3-4-15-9/h1-2,5,13H,3-4H2,(H,12,14)
InChIKeyDHUAGGSHTKPOHU-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.44
Rot. Bonds

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

9-hydroxy-3,4-dihydro-2H-[1]benzothiolo[2,3-f][1,4]thiazepin-5-one (PubChem CID 45258277) has the molecular formula C11H9NO2S2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 9-hydroxy-3,4-dihydro-2H-[1]benzothiolo[2,3-f][1,4]thiazepin-5-one.

Molecular Properties

Compound Name9-hydroxy-3,4-dihydro-2H-[1]benzothiolo[2,3-f][1,4]thiazepin-5-one
PubChem CID45258277
Molecular FormulaC11H9NO2S2
Molecular Weight251.33 g/mol
Exact Mass251.01
IUPAC Name9-hydroxy-3,4-dihydro-2H-[1]benzothiolo[2,3-f][1,4]thiazepin-5-one
SMILESO=C1NCCSc2c1sc1ccc(O)cc21
InChIInChI=1S/C11H9NO2S2/c13-6-1-2-8-7(5-6)9-10(16-8)11(14)12-3-4-15-9/h1-2,5,13H,3-4H2,(H,12,14)
InChIKeyDHUAGGSHTKPOHU-UHFFFAOYSA-N
XLogP2.44
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-3,4-dihydro-2H-[1]benzothiolo[2,3-f][1,4]thiazepin-5-one?
The IUPAC name of 9-hydroxy-3,4-dihydro-2H-[1]benzothiolo[2,3-f][1,4]thiazepin-5-one (CID 45258277) is 9-hydroxy-3,4-dihydro-2H-[1]benzothiolo[2,3-f][1,4]thiazepin-5-one.
What is the SMILES notation for 9-hydroxy-3,4-dihydro-2H-[1]benzothiolo[2,3-f][1,4]thiazepin-5-one?
The canonical SMILES for 9-hydroxy-3,4-dihydro-2H-[1]benzothiolo[2,3-f][1,4]thiazepin-5-one is O=C1NCCSc2c1sc1ccc(O)cc21.
What is the InChIKey of 9-hydroxy-3,4-dihydro-2H-[1]benzothiolo[2,3-f][1,4]thiazepin-5-one?
The InChIKey is DHUAGGSHTKPOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO2S2/c13-6-1-2-8-7(5-6)9-10(16-8)11(14)12-3-4-15-9/h1-2,5,13H,3-4H2,(H,12,14).
What are the key properties of 9-hydroxy-3,4-dihydro-2H-[1]benzothiolo[2,3-f][1,4]thiazepin-5-one?
9-hydroxy-3,4-dihydro-2H-[1]benzothiolo[2,3-f][1,4]thiazepin-5-one has a molecular weight of 251.33 g/mol, XLogP of 2.44, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxy-3,4-dihydro-2H-[1]benzothiolo[2,3-f][1,4]thiazepin-5-one is sourced from PubChem (CID 45258277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).