thiazinane-6-carbonitrile

C5H8N2S — CID 174957363

IUPACthiazinane-6-carbonitrile
SMILESN#CC1CCCNS1
InChIInChI=1S/C5H8N2S/c6-4-5-2-1-3-7-8-5/h5,7H,1-3H2
InChIKeyYYJGHHAQYZKWAF-UHFFFAOYSA-N
MW128.20 g/mol
LogP0.91
Rot. Bonds

About thiazinane-6-carbonitrile

thiazinane-6-carbonitrile (PubChem CID 174957363) has the molecular formula C5H8N2S and a molecular weight of 128.20 g/mol. Its IUPAC name is thiazinane-6-carbonitrile.

Molecular Properties

Compound Namethiazinane-6-carbonitrile
PubChem CID174957363
Molecular FormulaC5H8N2S
Molecular Weight128.20 g/mol
Exact Mass128.04
IUPAC Namethiazinane-6-carbonitrile
SMILESN#CC1CCCNS1
InChIInChI=1S/C5H8N2S/c6-4-5-2-1-3-7-8-5/h5,7H,1-3H2
InChIKeyYYJGHHAQYZKWAF-UHFFFAOYSA-N
XLogP0.91
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.20
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of thiazinane-6-carbonitrile?
The IUPAC name of thiazinane-6-carbonitrile (CID 174957363) is thiazinane-6-carbonitrile.
What is the SMILES notation for thiazinane-6-carbonitrile?
The canonical SMILES for thiazinane-6-carbonitrile is N#CC1CCCNS1.
What is the InChIKey of thiazinane-6-carbonitrile?
The InChIKey is YYJGHHAQYZKWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2S/c6-4-5-2-1-3-7-8-5/h5,7H,1-3H2.
What are the key properties of thiazinane-6-carbonitrile?
thiazinane-6-carbonitrile has a molecular weight of 128.20 g/mol, XLogP of 0.91, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for thiazinane-6-carbonitrile is sourced from PubChem (CID 174957363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).