sodium;(5R,6E)-6-ethylidene-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one;hydride

C7H8NNaOS — CID 173410139

IUPACsodium;(5R,6E)-6-ethylidene-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one;hydride
SMILESC/C=C1\C(=O)N2C=CS[C@H]12.[H-].[Na+]
InChIInChI=1S/C7H7NOS.Na.H/c1-2-5-6(9)8-3-4-10-7(5)8;;/h2-4,7H,1H3;;/q;+1;-1/b5-2+;;/t7-;;/m1../s1
InChIKeyBSNHFTBQBYEDDY-YIDGNPCNSA-N
MW177.20 g/mol
LogP-1.56
Rot. Bonds

About sodium;(5R,6E)-6-ethylidene-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one;hydride

sodium;(5R,6E)-6-ethylidene-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one;hydride (PubChem CID 173410139) has the molecular formula C7H8NNaOS and a molecular weight of 177.20 g/mol. Its IUPAC name is sodium;(5R,6E)-6-ethylidene-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one;hydride.

Molecular Properties

Compound Namesodium;(5R,6E)-6-ethylidene-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one;hydride
PubChem CID173410139
Molecular FormulaC7H8NNaOS
Molecular Weight177.20 g/mol
Exact Mass177.02
IUPAC Namesodium;(5R,6E)-6-ethylidene-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one;hydride
SMILESC/C=C1\C(=O)N2C=CS[C@H]12.[H-].[Na+]
InChIInChI=1S/C7H7NOS.Na.H/c1-2-5-6(9)8-3-4-10-7(5)8;;/h2-4,7H,1H3;;/q;+1;-1/b5-2+;;/t7-;;/m1../s1
InChIKeyBSNHFTBQBYEDDY-YIDGNPCNSA-N
XLogP-1.56
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 5-1.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium;(5R,6E)-6-ethylidene-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one;hydride?
The IUPAC name of sodium;(5R,6E)-6-ethylidene-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one;hydride (CID 173410139) is sodium;(5R,6E)-6-ethylidene-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one;hydride.
What is the SMILES notation for sodium;(5R,6E)-6-ethylidene-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one;hydride?
The canonical SMILES for sodium;(5R,6E)-6-ethylidene-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one;hydride is C/C=C1\C(=O)N2C=CS[C@H]12.[H-].[Na+].
What is the InChIKey of sodium;(5R,6E)-6-ethylidene-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one;hydride?
The InChIKey is BSNHFTBQBYEDDY-YIDGNPCNSA-N. The full InChI is InChI=1S/C7H7NOS.Na.H/c1-2-5-6(9)8-3-4-10-7(5)8;;/h2-4,7H,1H3;;/q;+1;-1/b5-2+;;/t7-;;/m1../s1.
What are the key properties of sodium;(5R,6E)-6-ethylidene-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one;hydride?
sodium;(5R,6E)-6-ethylidene-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one;hydride has a molecular weight of 177.20 g/mol, XLogP of -1.56, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(5R,6E)-6-ethylidene-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one;hydride is sourced from PubChem (CID 173410139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).