4-tert-butylsulfanyl-2-propan-2-yl-7-oxa-2-azabicyclo[4.1.0]heptan-3-one

C12H21NO2S — CID 147668447

IUPAC4-tert-butylsulfanyl-2-propan-2-yl-7-oxa-2-azabicyclo[4.1.0]heptan-3-one
SMILESCC(C)N1C(=O)C(SC(C)(C)C)CC2OC21
InChIInChI=1S/C12H21NO2S/c1-7(2)13-10(14)9(16-12(3,4)5)6-8-11(13)15-8/h7-9,11H,6H2,1-5H3
InChIKeyGMTMHGBCMSAIGA-UHFFFAOYSA-N
MW243.37 g/mol
LogP2.25
Rot. Bonds2

About 4-tert-butylsulfanyl-2-propan-2-yl-7-oxa-2-azabicyclo[4.1.0]heptan-3-one

4-tert-butylsulfanyl-2-propan-2-yl-7-oxa-2-azabicyclo[4.1.0]heptan-3-one (PubChem CID 147668447) has the molecular formula C12H21NO2S and a molecular weight of 243.37 g/mol. Its IUPAC name is 4-tert-butylsulfanyl-2-propan-2-yl-7-oxa-2-azabicyclo[4.1.0]heptan-3-one.

Molecular Properties

Compound Name4-tert-butylsulfanyl-2-propan-2-yl-7-oxa-2-azabicyclo[4.1.0]heptan-3-one
PubChem CID147668447
Molecular FormulaC12H21NO2S
Molecular Weight243.37 g/mol
Exact Mass243.13
IUPAC Name4-tert-butylsulfanyl-2-propan-2-yl-7-oxa-2-azabicyclo[4.1.0]heptan-3-one
SMILESCC(C)N1C(=O)C(SC(C)(C)C)CC2OC21
InChIInChI=1S/C12H21NO2S/c1-7(2)13-10(14)9(16-12(3,4)5)6-8-11(13)15-8/h7-9,11H,6H2,1-5H3
InChIKeyGMTMHGBCMSAIGA-UHFFFAOYSA-N
XLogP2.25
TPSA32.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.37
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butylsulfanyl-2-propan-2-yl-7-oxa-2-azabicyclo[4.1.0]heptan-3-one?
The IUPAC name of 4-tert-butylsulfanyl-2-propan-2-yl-7-oxa-2-azabicyclo[4.1.0]heptan-3-one (CID 147668447) is 4-tert-butylsulfanyl-2-propan-2-yl-7-oxa-2-azabicyclo[4.1.0]heptan-3-one.
What is the SMILES notation for 4-tert-butylsulfanyl-2-propan-2-yl-7-oxa-2-azabicyclo[4.1.0]heptan-3-one?
The canonical SMILES for 4-tert-butylsulfanyl-2-propan-2-yl-7-oxa-2-azabicyclo[4.1.0]heptan-3-one is CC(C)N1C(=O)C(SC(C)(C)C)CC2OC21.
What is the InChIKey of 4-tert-butylsulfanyl-2-propan-2-yl-7-oxa-2-azabicyclo[4.1.0]heptan-3-one?
The InChIKey is GMTMHGBCMSAIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2S/c1-7(2)13-10(14)9(16-12(3,4)5)6-8-11(13)15-8/h7-9,11H,6H2,1-5H3.
What are the key properties of 4-tert-butylsulfanyl-2-propan-2-yl-7-oxa-2-azabicyclo[4.1.0]heptan-3-one?
4-tert-butylsulfanyl-2-propan-2-yl-7-oxa-2-azabicyclo[4.1.0]heptan-3-one has a molecular weight of 243.37 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylsulfanyl-2-propan-2-yl-7-oxa-2-azabicyclo[4.1.0]heptan-3-one is sourced from PubChem (CID 147668447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).