7,7-dimethyl-N-(3-methylsulfanylpropyl)-2-oxabicyclo[3.2.0]heptan-6-amine

C12H23NOS — CID 64863345

IUPAC7,7-dimethyl-N-(3-methylsulfanylpropyl)-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCSCCCNC1C2CCOC2C1(C)C
InChIInChI=1S/C12H23NOS/c1-12(2)10(13-6-4-8-15-3)9-5-7-14-11(9)12/h9-11,13H,4-8H2,1-3H3
InChIKeyQNCQFPSWIUGGPK-UHFFFAOYSA-N
MW229.39 g/mol
LogP2.14
Rot. Bonds5

About 7,7-dimethyl-N-(3-methylsulfanylpropyl)-2-oxabicyclo[3.2.0]heptan-6-amine

7,7-dimethyl-N-(3-methylsulfanylpropyl)-2-oxabicyclo[3.2.0]heptan-6-amine (PubChem CID 64863345) has the molecular formula C12H23NOS and a molecular weight of 229.39 g/mol. Its IUPAC name is 7,7-dimethyl-N-(3-methylsulfanylpropyl)-2-oxabicyclo[3.2.0]heptan-6-amine.

Molecular Properties

Compound Name7,7-dimethyl-N-(3-methylsulfanylpropyl)-2-oxabicyclo[3.2.0]heptan-6-amine
PubChem CID64863345
Molecular FormulaC12H23NOS
Molecular Weight229.39 g/mol
Exact Mass229.15
IUPAC Name7,7-dimethyl-N-(3-methylsulfanylpropyl)-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCSCCCNC1C2CCOC2C1(C)C
InChIInChI=1S/C12H23NOS/c1-12(2)10(13-6-4-8-15-3)9-5-7-14-11(9)12/h9-11,13H,4-8H2,1-3H3
InChIKeyQNCQFPSWIUGGPK-UHFFFAOYSA-N
XLogP2.14
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.39
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-N-(3-methylsulfanylpropyl)-2-oxabicyclo[3.2.0]heptan-6-amine?
The IUPAC name of 7,7-dimethyl-N-(3-methylsulfanylpropyl)-2-oxabicyclo[3.2.0]heptan-6-amine (CID 64863345) is 7,7-dimethyl-N-(3-methylsulfanylpropyl)-2-oxabicyclo[3.2.0]heptan-6-amine.
What is the SMILES notation for 7,7-dimethyl-N-(3-methylsulfanylpropyl)-2-oxabicyclo[3.2.0]heptan-6-amine?
The canonical SMILES for 7,7-dimethyl-N-(3-methylsulfanylpropyl)-2-oxabicyclo[3.2.0]heptan-6-amine is CSCCCNC1C2CCOC2C1(C)C.
What is the InChIKey of 7,7-dimethyl-N-(3-methylsulfanylpropyl)-2-oxabicyclo[3.2.0]heptan-6-amine?
The InChIKey is QNCQFPSWIUGGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NOS/c1-12(2)10(13-6-4-8-15-3)9-5-7-14-11(9)12/h9-11,13H,4-8H2,1-3H3.
What are the key properties of 7,7-dimethyl-N-(3-methylsulfanylpropyl)-2-oxabicyclo[3.2.0]heptan-6-amine?
7,7-dimethyl-N-(3-methylsulfanylpropyl)-2-oxabicyclo[3.2.0]heptan-6-amine has a molecular weight of 229.39 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-N-(3-methylsulfanylpropyl)-2-oxabicyclo[3.2.0]heptan-6-amine is sourced from PubChem (CID 64863345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).