2-[(5S)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-6-yl]acetonitrile

C7H6N2OS — CID 54387053

IUPAC2-[(5S)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-6-yl]acetonitrile
SMILESN#CCC1C(=O)N2C=CS[C@@H]12
InChIInChI=1S/C7H6N2OS/c8-2-1-5-6(10)9-3-4-11-7(5)9/h3-5,7H,1H2/t5?,7-/m0/s1
InChIKeyVDZCBASTYNQSKW-MSZQBOFLSA-N
MW166.20 g/mol
LogP0.90
Rot. Bonds1

About 2-[(5S)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-6-yl]acetonitrile

2-[(5S)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-6-yl]acetonitrile (PubChem CID 54387053) has the molecular formula C7H6N2OS and a molecular weight of 166.20 g/mol. Its IUPAC name is 2-[(5S)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-6-yl]acetonitrile.

Molecular Properties

Compound Name2-[(5S)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-6-yl]acetonitrile
PubChem CID54387053
Molecular FormulaC7H6N2OS
Molecular Weight166.20 g/mol
Exact Mass166.02
IUPAC Name2-[(5S)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-6-yl]acetonitrile
SMILESN#CCC1C(=O)N2C=CS[C@@H]12
InChIInChI=1S/C7H6N2OS/c8-2-1-5-6(10)9-3-4-11-7(5)9/h3-5,7H,1H2/t5?,7-/m0/s1
InChIKeyVDZCBASTYNQSKW-MSZQBOFLSA-N
XLogP0.90
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.20
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-6-yl]acetonitrile?
The IUPAC name of 2-[(5S)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-6-yl]acetonitrile (CID 54387053) is 2-[(5S)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-6-yl]acetonitrile.
What is the SMILES notation for 2-[(5S)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-6-yl]acetonitrile?
The canonical SMILES for 2-[(5S)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-6-yl]acetonitrile is N#CCC1C(=O)N2C=CS[C@@H]12.
What is the InChIKey of 2-[(5S)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-6-yl]acetonitrile?
The InChIKey is VDZCBASTYNQSKW-MSZQBOFLSA-N. The full InChI is InChI=1S/C7H6N2OS/c8-2-1-5-6(10)9-3-4-11-7(5)9/h3-5,7H,1H2/t5?,7-/m0/s1.
What are the key properties of 2-[(5S)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-6-yl]acetonitrile?
2-[(5S)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-6-yl]acetonitrile has a molecular weight of 166.20 g/mol, XLogP of 0.90, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-6-yl]acetonitrile is sourced from PubChem (CID 54387053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).