1-(1-oxo-1,4-thiazepan-4-yl)ethanone

C7H13NO2S — CID 118104177

IUPAC1-(1-oxo-1,4-thiazepan-4-yl)ethanone
SMILESCC(=O)N1CCCS(=O)CC1
InChIInChI=1S/C7H13NO2S/c1-7(9)8-3-2-5-11(10)6-4-8/h2-6H2,1H3
InChIKeyCSWLZRNEBIUFOK-UHFFFAOYSA-N
MW175.25 g/mol
LogP-0.01
Rot. Bonds

About 1-(1-oxo-1,4-thiazepan-4-yl)ethanone

1-(1-oxo-1,4-thiazepan-4-yl)ethanone (PubChem CID 118104177) has the molecular formula C7H13NO2S and a molecular weight of 175.25 g/mol. Its IUPAC name is 1-(1-oxo-1,4-thiazepan-4-yl)ethanone.

Molecular Properties

Compound Name1-(1-oxo-1,4-thiazepan-4-yl)ethanone
PubChem CID118104177
Molecular FormulaC7H13NO2S
Molecular Weight175.25 g/mol
Exact Mass175.07
IUPAC Name1-(1-oxo-1,4-thiazepan-4-yl)ethanone
SMILESCC(=O)N1CCCS(=O)CC1
InChIInChI=1S/C7H13NO2S/c1-7(9)8-3-2-5-11(10)6-4-8/h2-6H2,1H3
InChIKeyCSWLZRNEBIUFOK-UHFFFAOYSA-N
XLogP-0.01
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.25
LogP ≤ 5-0.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-oxo-1,4-thiazepan-4-yl)ethanone?
The IUPAC name of 1-(1-oxo-1,4-thiazepan-4-yl)ethanone (CID 118104177) is 1-(1-oxo-1,4-thiazepan-4-yl)ethanone.
What is the SMILES notation for 1-(1-oxo-1,4-thiazepan-4-yl)ethanone?
The canonical SMILES for 1-(1-oxo-1,4-thiazepan-4-yl)ethanone is CC(=O)N1CCCS(=O)CC1.
What is the InChIKey of 1-(1-oxo-1,4-thiazepan-4-yl)ethanone?
The InChIKey is CSWLZRNEBIUFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2S/c1-7(9)8-3-2-5-11(10)6-4-8/h2-6H2,1H3.
What are the key properties of 1-(1-oxo-1,4-thiazepan-4-yl)ethanone?
1-(1-oxo-1,4-thiazepan-4-yl)ethanone has a molecular weight of 175.25 g/mol, XLogP of -0.01, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-oxo-1,4-thiazepan-4-yl)ethanone is sourced from PubChem (CID 118104177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).