4,5-dihydro-1,4-thiazepin-3-one

C5H7NOS — CID 22346546

IUPAC4,5-dihydro-1,4-thiazepin-3-one
SMILESO=C1CSC=CCN1
InChIInChI=1S/C5H7NOS/c7-5-4-8-3-1-2-6-5/h1,3H,2,4H2,(H,6,7)
InChIKeyOFXXFWIBUAKMJD-UHFFFAOYSA-N
MW129.18 g/mol
LogP0.36
Rot. Bonds

About 4,5-dihydro-1,4-thiazepin-3-one

4,5-dihydro-1,4-thiazepin-3-one (PubChem CID 22346546) has the molecular formula C5H7NOS and a molecular weight of 129.18 g/mol. Its IUPAC name is 4,5-dihydro-1,4-thiazepin-3-one.

Molecular Properties

Compound Name4,5-dihydro-1,4-thiazepin-3-one
PubChem CID22346546
Molecular FormulaC5H7NOS
Molecular Weight129.18 g/mol
Exact Mass129.02
IUPAC Name4,5-dihydro-1,4-thiazepin-3-one
SMILESO=C1CSC=CCN1
InChIInChI=1S/C5H7NOS/c7-5-4-8-3-1-2-6-5/h1,3H,2,4H2,(H,6,7)
InChIKeyOFXXFWIBUAKMJD-UHFFFAOYSA-N
XLogP0.36
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.18
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,5-dihydro-1,4-thiazepin-3-one?
The IUPAC name of 4,5-dihydro-1,4-thiazepin-3-one (CID 22346546) is 4,5-dihydro-1,4-thiazepin-3-one.
What is the SMILES notation for 4,5-dihydro-1,4-thiazepin-3-one?
The canonical SMILES for 4,5-dihydro-1,4-thiazepin-3-one is O=C1CSC=CCN1.
What is the InChIKey of 4,5-dihydro-1,4-thiazepin-3-one?
The InChIKey is OFXXFWIBUAKMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NOS/c7-5-4-8-3-1-2-6-5/h1,3H,2,4H2,(H,6,7).
What are the key properties of 4,5-dihydro-1,4-thiazepin-3-one?
4,5-dihydro-1,4-thiazepin-3-one has a molecular weight of 129.18 g/mol, XLogP of 0.36, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydro-1,4-thiazepin-3-one is sourced from PubChem (CID 22346546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).