(1S)-2-ethyl-5-sulfanyl-2-azabicyclo[4.1.0]hept-4-en-3-one

C8H11NOS — CID 163805413

IUPAC(1S)-2-ethyl-5-sulfanyl-2-azabicyclo[4.1.0]hept-4-en-3-one
SMILESCCN1C(=O)C=C(S)C2C[C@@H]21
InChIInChI=1S/C8H11NOS/c1-2-9-6-3-5(6)7(11)4-8(9)10/h4-6,11H,2-3H2,1H3/t5?,6-/m0/s1
InChIKeyNIPJLASSVLYCFP-GDVGLLTNSA-N
MW169.25 g/mol
LogP1.05
Rot. Bonds1

About (1S)-2-ethyl-5-sulfanyl-2-azabicyclo[4.1.0]hept-4-en-3-one

(1S)-2-ethyl-5-sulfanyl-2-azabicyclo[4.1.0]hept-4-en-3-one (PubChem CID 163805413) has the molecular formula C8H11NOS and a molecular weight of 169.25 g/mol. Its IUPAC name is (1S)-2-ethyl-5-sulfanyl-2-azabicyclo[4.1.0]hept-4-en-3-one.

Molecular Properties

Compound Name(1S)-2-ethyl-5-sulfanyl-2-azabicyclo[4.1.0]hept-4-en-3-one
PubChem CID163805413
Molecular FormulaC8H11NOS
Molecular Weight169.25 g/mol
Exact Mass169.06
IUPAC Name(1S)-2-ethyl-5-sulfanyl-2-azabicyclo[4.1.0]hept-4-en-3-one
SMILESCCN1C(=O)C=C(S)C2C[C@@H]21
InChIInChI=1S/C8H11NOS/c1-2-9-6-3-5(6)7(11)4-8(9)10/h4-6,11H,2-3H2,1H3/t5?,6-/m0/s1
InChIKeyNIPJLASSVLYCFP-GDVGLLTNSA-N
XLogP1.05
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.25
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-ethyl-5-sulfanyl-2-azabicyclo[4.1.0]hept-4-en-3-one?
The IUPAC name of (1S)-2-ethyl-5-sulfanyl-2-azabicyclo[4.1.0]hept-4-en-3-one (CID 163805413) is (1S)-2-ethyl-5-sulfanyl-2-azabicyclo[4.1.0]hept-4-en-3-one.
What is the SMILES notation for (1S)-2-ethyl-5-sulfanyl-2-azabicyclo[4.1.0]hept-4-en-3-one?
The canonical SMILES for (1S)-2-ethyl-5-sulfanyl-2-azabicyclo[4.1.0]hept-4-en-3-one is CCN1C(=O)C=C(S)C2C[C@@H]21.
What is the InChIKey of (1S)-2-ethyl-5-sulfanyl-2-azabicyclo[4.1.0]hept-4-en-3-one?
The InChIKey is NIPJLASSVLYCFP-GDVGLLTNSA-N. The full InChI is InChI=1S/C8H11NOS/c1-2-9-6-3-5(6)7(11)4-8(9)10/h4-6,11H,2-3H2,1H3/t5?,6-/m0/s1.
What are the key properties of (1S)-2-ethyl-5-sulfanyl-2-azabicyclo[4.1.0]hept-4-en-3-one?
(1S)-2-ethyl-5-sulfanyl-2-azabicyclo[4.1.0]hept-4-en-3-one has a molecular weight of 169.25 g/mol, XLogP of 1.05, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-ethyl-5-sulfanyl-2-azabicyclo[4.1.0]hept-4-en-3-one is sourced from PubChem (CID 163805413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).