1,1-dioxo-1,4-thiazinane-4-carbonitrile

C5H8N2O2S — CID 12708314

IUPAC1,1-dioxo-1,4-thiazinane-4-carbonitrile
SMILESN#CN1CCS(=O)(=O)CC1
InChIInChI=1S/C5H8N2O2S/c6-5-7-1-3-10(8,9)4-2-7/h1-4H2
InChIKeyBQLHUHSYBNIYJE-UHFFFAOYSA-N
MW160.20 g/mol
LogP-0.80
Rot. Bonds

About 1,1-dioxo-1,4-thiazinane-4-carbonitrile

1,1-dioxo-1,4-thiazinane-4-carbonitrile (PubChem CID 12708314) has the molecular formula C5H8N2O2S and a molecular weight of 160.20 g/mol. Its IUPAC name is 1,1-dioxo-1,4-thiazinane-4-carbonitrile.

Molecular Properties

Compound Name1,1-dioxo-1,4-thiazinane-4-carbonitrile
PubChem CID12708314
Molecular FormulaC5H8N2O2S
Molecular Weight160.20 g/mol
Exact Mass160.03
IUPAC Name1,1-dioxo-1,4-thiazinane-4-carbonitrile
SMILESN#CN1CCS(=O)(=O)CC1
InChIInChI=1S/C5H8N2O2S/c6-5-7-1-3-10(8,9)4-2-7/h1-4H2
InChIKeyBQLHUHSYBNIYJE-UHFFFAOYSA-N
XLogP-0.80
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.20
LogP ≤ 5-0.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-1,4-thiazinane-4-carbonitrile?
The IUPAC name of 1,1-dioxo-1,4-thiazinane-4-carbonitrile (CID 12708314) is 1,1-dioxo-1,4-thiazinane-4-carbonitrile.
What is the SMILES notation for 1,1-dioxo-1,4-thiazinane-4-carbonitrile?
The canonical SMILES for 1,1-dioxo-1,4-thiazinane-4-carbonitrile is N#CN1CCS(=O)(=O)CC1.
What is the InChIKey of 1,1-dioxo-1,4-thiazinane-4-carbonitrile?
The InChIKey is BQLHUHSYBNIYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2O2S/c6-5-7-1-3-10(8,9)4-2-7/h1-4H2.
What are the key properties of 1,1-dioxo-1,4-thiazinane-4-carbonitrile?
1,1-dioxo-1,4-thiazinane-4-carbonitrile has a molecular weight of 160.20 g/mol, XLogP of -0.80, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-1,4-thiazinane-4-carbonitrile is sourced from PubChem (CID 12708314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).