4-methyl-1,4-thiazocane-5,8-dione

C7H11NO2S — CID 134569914

IUPAC4-methyl-1,4-thiazocane-5,8-dione
SMILESCN1CCSC(=O)CCC1=O
InChIInChI=1S/C7H11NO2S/c1-8-4-5-11-7(10)3-2-6(8)9/h2-5H2,1H3
InChIKeyXMFMSBNFXYZDPA-UHFFFAOYSA-N
MW173.24 g/mol
LogP0.50
Rot. Bonds

About 4-methyl-1,4-thiazocane-5,8-dione

4-methyl-1,4-thiazocane-5,8-dione (PubChem CID 134569914) has the molecular formula C7H11NO2S and a molecular weight of 173.24 g/mol. Its IUPAC name is 4-methyl-1,4-thiazocane-5,8-dione.

Molecular Properties

Compound Name4-methyl-1,4-thiazocane-5,8-dione
PubChem CID134569914
Molecular FormulaC7H11NO2S
Molecular Weight173.24 g/mol
Exact Mass173.05
IUPAC Name4-methyl-1,4-thiazocane-5,8-dione
SMILESCN1CCSC(=O)CCC1=O
InChIInChI=1S/C7H11NO2S/c1-8-4-5-11-7(10)3-2-6(8)9/h2-5H2,1H3
InChIKeyXMFMSBNFXYZDPA-UHFFFAOYSA-N
XLogP0.50
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.24
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1,4-thiazocane-5,8-dione?
The IUPAC name of 4-methyl-1,4-thiazocane-5,8-dione (CID 134569914) is 4-methyl-1,4-thiazocane-5,8-dione.
What is the SMILES notation for 4-methyl-1,4-thiazocane-5,8-dione?
The canonical SMILES for 4-methyl-1,4-thiazocane-5,8-dione is CN1CCSC(=O)CCC1=O.
What is the InChIKey of 4-methyl-1,4-thiazocane-5,8-dione?
The InChIKey is XMFMSBNFXYZDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2S/c1-8-4-5-11-7(10)3-2-6(8)9/h2-5H2,1H3.
What are the key properties of 4-methyl-1,4-thiazocane-5,8-dione?
4-methyl-1,4-thiazocane-5,8-dione has a molecular weight of 173.24 g/mol, XLogP of 0.50, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1,4-thiazocane-5,8-dione is sourced from PubChem (CID 134569914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).