(5R)-6-methylidene-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one

C6H5NOS — CID 68577747

IUPAC(5R)-6-methylidene-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one
SMILESC=C1C(=O)N2C=CS[C@H]12
InChIInChI=1S/C6H5NOS/c1-4-5(8)7-2-3-9-6(4)7/h2-3,6H,1H2/t6-/m1/s1
InChIKeyLCNMGPJLMIWAHR-ZCFIWIBFSA-N
MW139.18 g/mol
LogP0.93
Rot. Bonds

About (5R)-6-methylidene-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one

(5R)-6-methylidene-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one (PubChem CID 68577747) has the molecular formula C6H5NOS and a molecular weight of 139.18 g/mol. Its IUPAC name is (5R)-6-methylidene-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one.

Molecular Properties

Compound Name(5R)-6-methylidene-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one
PubChem CID68577747
Molecular FormulaC6H5NOS
Molecular Weight139.18 g/mol
Exact Mass139.01
IUPAC Name(5R)-6-methylidene-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one
SMILESC=C1C(=O)N2C=CS[C@H]12
InChIInChI=1S/C6H5NOS/c1-4-5(8)7-2-3-9-6(4)7/h2-3,6H,1H2/t6-/m1/s1
InChIKeyLCNMGPJLMIWAHR-ZCFIWIBFSA-N
XLogP0.93
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.18
LogP ≤ 50.93
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 (5R)-6-methylidene-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one?
The IUPAC name of (5R)-6-methylidene-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one (CID 68577747) is (5R)-6-methylidene-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one.
What is the SMILES notation for (5R)-6-methylidene-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one?
The canonical SMILES for (5R)-6-methylidene-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one is C=C1C(=O)N2C=CS[C@H]12.
What is the InChIKey of (5R)-6-methylidene-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one?
The InChIKey is LCNMGPJLMIWAHR-ZCFIWIBFSA-N. The full InChI is InChI=1S/C6H5NOS/c1-4-5(8)7-2-3-9-6(4)7/h2-3,6H,1H2/t6-/m1/s1.
What are the key properties of (5R)-6-methylidene-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one?
(5R)-6-methylidene-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one has a molecular weight of 139.18 g/mol, XLogP of 0.93, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-6-methylidene-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one is sourced from PubChem (CID 68577747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).