2-[2-oxo-2-(5-oxo-1,4-diazepan-1-yl)ethyl]sulfanylacetonitrile

C9H13N3O2S — CID 62045396

IUPAC2-[2-oxo-2-(5-oxo-1,4-diazepan-1-yl)ethyl]sulfanylacetonitrile
SMILESN#CCSCC(=O)N1CCNC(=O)CC1
InChIInChI=1S/C9H13N3O2S/c10-2-6-15-7-9(14)12-4-1-8(13)11-3-5-12/h1,3-7H2,(H,11,13)
InChIKeyWNKAQXOJNYJLGG-UHFFFAOYSA-N
MW227.29 g/mol
LogP-0.41
Rot. Bonds3

About 2-[2-oxo-2-(5-oxo-1,4-diazepan-1-yl)ethyl]sulfanylacetonitrile

2-[2-oxo-2-(5-oxo-1,4-diazepan-1-yl)ethyl]sulfanylacetonitrile (PubChem CID 62045396) has the molecular formula C9H13N3O2S and a molecular weight of 227.29 g/mol. Its IUPAC name is 2-[2-oxo-2-(5-oxo-1,4-diazepan-1-yl)ethyl]sulfanylacetonitrile.

Molecular Properties

Compound Name2-[2-oxo-2-(5-oxo-1,4-diazepan-1-yl)ethyl]sulfanylacetonitrile
PubChem CID62045396
Molecular FormulaC9H13N3O2S
Molecular Weight227.29 g/mol
Exact Mass227.07
IUPAC Name2-[2-oxo-2-(5-oxo-1,4-diazepan-1-yl)ethyl]sulfanylacetonitrile
SMILESN#CCSCC(=O)N1CCNC(=O)CC1
InChIInChI=1S/C9H13N3O2S/c10-2-6-15-7-9(14)12-4-1-8(13)11-3-5-12/h1,3-7H2,(H,11,13)
InChIKeyWNKAQXOJNYJLGG-UHFFFAOYSA-N
XLogP-0.41
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 5-0.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-(5-oxo-1,4-diazepan-1-yl)ethyl]sulfanylacetonitrile?
The IUPAC name of 2-[2-oxo-2-(5-oxo-1,4-diazepan-1-yl)ethyl]sulfanylacetonitrile (CID 62045396) is 2-[2-oxo-2-(5-oxo-1,4-diazepan-1-yl)ethyl]sulfanylacetonitrile.
What is the SMILES notation for 2-[2-oxo-2-(5-oxo-1,4-diazepan-1-yl)ethyl]sulfanylacetonitrile?
The canonical SMILES for 2-[2-oxo-2-(5-oxo-1,4-diazepan-1-yl)ethyl]sulfanylacetonitrile is N#CCSCC(=O)N1CCNC(=O)CC1.
What is the InChIKey of 2-[2-oxo-2-(5-oxo-1,4-diazepan-1-yl)ethyl]sulfanylacetonitrile?
The InChIKey is WNKAQXOJNYJLGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2S/c10-2-6-15-7-9(14)12-4-1-8(13)11-3-5-12/h1,3-7H2,(H,11,13).
What are the key properties of 2-[2-oxo-2-(5-oxo-1,4-diazepan-1-yl)ethyl]sulfanylacetonitrile?
2-[2-oxo-2-(5-oxo-1,4-diazepan-1-yl)ethyl]sulfanylacetonitrile has a molecular weight of 227.29 g/mol, XLogP of -0.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-(5-oxo-1,4-diazepan-1-yl)ethyl]sulfanylacetonitrile is sourced from PubChem (CID 62045396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).