2-(1,1-dioxo-1,4-thiazinan-4-yl)acetonitrile

C6H10N2O2S — CID 12708315

IUPAC2-(1,1-dioxo-1,4-thiazinan-4-yl)acetonitrile
SMILESN#CCN1CCS(=O)(=O)CC1
InChIInChI=1S/C6H10N2O2S/c7-1-2-8-3-5-11(9,10)6-4-8/h2-6H2
InChIKeyFLRRCAMUHVYCFU-UHFFFAOYSA-N
MW174.22 g/mol
LogP-0.76
Rot. Bonds1

About 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetonitrile

2-(1,1-dioxo-1,4-thiazinan-4-yl)acetonitrile (PubChem CID 12708315) has the molecular formula C6H10N2O2S and a molecular weight of 174.22 g/mol. Its IUPAC name is 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetonitrile.

Molecular Properties

Compound Name2-(1,1-dioxo-1,4-thiazinan-4-yl)acetonitrile
PubChem CID12708315
Molecular FormulaC6H10N2O2S
Molecular Weight174.22 g/mol
Exact Mass174.05
IUPAC Name2-(1,1-dioxo-1,4-thiazinan-4-yl)acetonitrile
SMILESN#CCN1CCS(=O)(=O)CC1
InChIInChI=1S/C6H10N2O2S/c7-1-2-8-3-5-11(9,10)6-4-8/h2-6H2
InChIKeyFLRRCAMUHVYCFU-UHFFFAOYSA-N
XLogP-0.76
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.22
LogP ≤ 5-0.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetonitrile?
The IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetonitrile (CID 12708315) is 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetonitrile.
What is the SMILES notation for 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetonitrile?
The canonical SMILES for 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetonitrile is N#CCN1CCS(=O)(=O)CC1.
What is the InChIKey of 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetonitrile?
The InChIKey is FLRRCAMUHVYCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O2S/c7-1-2-8-3-5-11(9,10)6-4-8/h2-6H2.
What are the key properties of 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetonitrile?
2-(1,1-dioxo-1,4-thiazinan-4-yl)acetonitrile has a molecular weight of 174.22 g/mol, XLogP of -0.76, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetonitrile is sourced from PubChem (CID 12708315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).