thiazepin-3-one

C5H5NOS — CID 22243164

IUPACthiazepin-3-one
SMILESO=C1C=CC=CSN1
InChIInChI=1S/C5H5NOS/c7-5-3-1-2-4-8-6-5/h1-4H,(H,6,7)
InChIKeyDBUISKTZMAMFFW-UHFFFAOYSA-N
MW127.17 g/mol
LogP0.83
Rot. Bonds

About thiazepin-3-one

thiazepin-3-one (PubChem CID 22243164) has the molecular formula C5H5NOS and a molecular weight of 127.17 g/mol. Its IUPAC name is thiazepin-3-one.

Molecular Properties

Compound Namethiazepin-3-one
PubChem CID22243164
Molecular FormulaC5H5NOS
Molecular Weight127.17 g/mol
Exact Mass127.01
IUPAC Namethiazepin-3-one
SMILESO=C1C=CC=CSN1
InChIInChI=1S/C5H5NOS/c7-5-3-1-2-4-8-6-5/h1-4H,(H,6,7)
InChIKeyDBUISKTZMAMFFW-UHFFFAOYSA-N
XLogP0.83
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.17
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of thiazepin-3-one?
The IUPAC name of thiazepin-3-one (CID 22243164) is thiazepin-3-one.
What is the SMILES notation for thiazepin-3-one?
The canonical SMILES for thiazepin-3-one is O=C1C=CC=CSN1.
What is the InChIKey of thiazepin-3-one?
The InChIKey is DBUISKTZMAMFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NOS/c7-5-3-1-2-4-8-6-5/h1-4H,(H,6,7).
What are the key properties of thiazepin-3-one?
thiazepin-3-one has a molecular weight of 127.17 g/mol, XLogP of 0.83, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for thiazepin-3-one is sourced from PubChem (CID 22243164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).