2-(1,4-thiazepan-4-yl)acetonitrile

C7H12N2S — CID 61419609

IUPAC2-(1,4-thiazepan-4-yl)acetonitrile
SMILESN#CCN1CCCSCC1
InChIInChI=1S/C7H12N2S/c8-2-4-9-3-1-6-10-7-5-9/h1,3-7H2
InChIKeyQGZDQLQAQIHMNM-UHFFFAOYSA-N
MW156.25 g/mol
LogP0.95
Rot. Bonds1

About 2-(1,4-thiazepan-4-yl)acetonitrile

2-(1,4-thiazepan-4-yl)acetonitrile (PubChem CID 61419609) has the molecular formula C7H12N2S and a molecular weight of 156.25 g/mol. Its IUPAC name is 2-(1,4-thiazepan-4-yl)acetonitrile.

Molecular Properties

Compound Name2-(1,4-thiazepan-4-yl)acetonitrile
PubChem CID61419609
Molecular FormulaC7H12N2S
Molecular Weight156.25 g/mol
Exact Mass156.07
IUPAC Name2-(1,4-thiazepan-4-yl)acetonitrile
SMILESN#CCN1CCCSCC1
InChIInChI=1S/C7H12N2S/c8-2-4-9-3-1-6-10-7-5-9/h1,3-7H2
InChIKeyQGZDQLQAQIHMNM-UHFFFAOYSA-N
XLogP0.95
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.25
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(1,4-thiazepan-4-yl)acetonitrile?
The IUPAC name of 2-(1,4-thiazepan-4-yl)acetonitrile (CID 61419609) is 2-(1,4-thiazepan-4-yl)acetonitrile.
What is the SMILES notation for 2-(1,4-thiazepan-4-yl)acetonitrile?
The canonical SMILES for 2-(1,4-thiazepan-4-yl)acetonitrile is N#CCN1CCCSCC1.
What is the InChIKey of 2-(1,4-thiazepan-4-yl)acetonitrile?
The InChIKey is QGZDQLQAQIHMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2S/c8-2-4-9-3-1-6-10-7-5-9/h1,3-7H2.
What are the key properties of 2-(1,4-thiazepan-4-yl)acetonitrile?
2-(1,4-thiazepan-4-yl)acetonitrile has a molecular weight of 156.25 g/mol, XLogP of 0.95, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-thiazepan-4-yl)acetonitrile is sourced from PubChem (CID 61419609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).