6-tert-butyl-3-oxa-2-thia-1-azabicyclo[5.1.0]oct-6-ene

C9H15NOS — CID 90731827

IUPAC6-tert-butyl-3-oxa-2-thia-1-azabicyclo[5.1.0]oct-6-ene
SMILESCC(C)(C)C1=C2CN2SOCC1
InChIInChI=1S/C9H15NOS/c1-9(2,3)7-4-5-11-12-10-6-8(7)10/h4-6H2,1-3H3
InChIKeyTXJFQRUWFGIILO-UHFFFAOYSA-N
MW185.29 g/mol
LogP2.59
Rot. Bonds

About 6-tert-butyl-3-oxa-2-thia-1-azabicyclo[5.1.0]oct-6-ene

6-tert-butyl-3-oxa-2-thia-1-azabicyclo[5.1.0]oct-6-ene (PubChem CID 90731827) has the molecular formula C9H15NOS and a molecular weight of 185.29 g/mol. Its IUPAC name is 6-tert-butyl-3-oxa-2-thia-1-azabicyclo[5.1.0]oct-6-ene.

Molecular Properties

Compound Name6-tert-butyl-3-oxa-2-thia-1-azabicyclo[5.1.0]oct-6-ene
PubChem CID90731827
Molecular FormulaC9H15NOS
Molecular Weight185.29 g/mol
Exact Mass185.09
IUPAC Name6-tert-butyl-3-oxa-2-thia-1-azabicyclo[5.1.0]oct-6-ene
SMILESCC(C)(C)C1=C2CN2SOCC1
InChIInChI=1S/C9H15NOS/c1-9(2,3)7-4-5-11-12-10-6-8(7)10/h4-6H2,1-3H3
InChIKeyTXJFQRUWFGIILO-UHFFFAOYSA-N
XLogP2.59
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.29
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3-oxa-2-thia-1-azabicyclo[5.1.0]oct-6-ene?
The IUPAC name of 6-tert-butyl-3-oxa-2-thia-1-azabicyclo[5.1.0]oct-6-ene (CID 90731827) is 6-tert-butyl-3-oxa-2-thia-1-azabicyclo[5.1.0]oct-6-ene.
What is the SMILES notation for 6-tert-butyl-3-oxa-2-thia-1-azabicyclo[5.1.0]oct-6-ene?
The canonical SMILES for 6-tert-butyl-3-oxa-2-thia-1-azabicyclo[5.1.0]oct-6-ene is CC(C)(C)C1=C2CN2SOCC1.
What is the InChIKey of 6-tert-butyl-3-oxa-2-thia-1-azabicyclo[5.1.0]oct-6-ene?
The InChIKey is TXJFQRUWFGIILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NOS/c1-9(2,3)7-4-5-11-12-10-6-8(7)10/h4-6H2,1-3H3.
What are the key properties of 6-tert-butyl-3-oxa-2-thia-1-azabicyclo[5.1.0]oct-6-ene?
6-tert-butyl-3-oxa-2-thia-1-azabicyclo[5.1.0]oct-6-ene has a molecular weight of 185.29 g/mol, XLogP of 2.59, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3-oxa-2-thia-1-azabicyclo[5.1.0]oct-6-ene is sourced from PubChem (CID 90731827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).