8,8-dimethyl-7-[[methyl(thiolan-3-yl)amino]methyl]-2-oxabicyclo[4.2.0]octan-7-amine

C15H28N2OS — CID 114947262

IUPAC8,8-dimethyl-7-[[methyl(thiolan-3-yl)amino]methyl]-2-oxabicyclo[4.2.0]octan-7-amine
SMILESCN(CC1(N)C2CCCOC2C1(C)C)C1CCSC1
InChIInChI=1S/C15H28N2OS/c1-14(2)13-12(5-4-7-18-13)15(14,16)10-17(3)11-6-8-19-9-11/h11-13H,4-10,16H2,1-3H3
InChIKeyHNVLMKHGMBZQHJ-UHFFFAOYSA-N
MW284.47 g/mol
LogP1.96
Rot. Bonds3

About 8,8-dimethyl-7-[[methyl(thiolan-3-yl)amino]methyl]-2-oxabicyclo[4.2.0]octan-7-amine

8,8-dimethyl-7-[[methyl(thiolan-3-yl)amino]methyl]-2-oxabicyclo[4.2.0]octan-7-amine (PubChem CID 114947262) has the molecular formula C15H28N2OS and a molecular weight of 284.47 g/mol. Its IUPAC name is 8,8-dimethyl-7-[[methyl(thiolan-3-yl)amino]methyl]-2-oxabicyclo[4.2.0]octan-7-amine.

Molecular Properties

Compound Name8,8-dimethyl-7-[[methyl(thiolan-3-yl)amino]methyl]-2-oxabicyclo[4.2.0]octan-7-amine
PubChem CID114947262
Molecular FormulaC15H28N2OS
Molecular Weight284.47 g/mol
Exact Mass284.19
IUPAC Name8,8-dimethyl-7-[[methyl(thiolan-3-yl)amino]methyl]-2-oxabicyclo[4.2.0]octan-7-amine
SMILESCN(CC1(N)C2CCCOC2C1(C)C)C1CCSC1
InChIInChI=1S/C15H28N2OS/c1-14(2)13-12(5-4-7-18-13)15(14,16)10-17(3)11-6-8-19-9-11/h11-13H,4-10,16H2,1-3H3
InChIKeyHNVLMKHGMBZQHJ-UHFFFAOYSA-N
XLogP1.96
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.47
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8,8-dimethyl-7-[[methyl(thiolan-3-yl)amino]methyl]-2-oxabicyclo[4.2.0]octan-7-amine?
The IUPAC name of 8,8-dimethyl-7-[[methyl(thiolan-3-yl)amino]methyl]-2-oxabicyclo[4.2.0]octan-7-amine (CID 114947262) is 8,8-dimethyl-7-[[methyl(thiolan-3-yl)amino]methyl]-2-oxabicyclo[4.2.0]octan-7-amine.
What is the SMILES notation for 8,8-dimethyl-7-[[methyl(thiolan-3-yl)amino]methyl]-2-oxabicyclo[4.2.0]octan-7-amine?
The canonical SMILES for 8,8-dimethyl-7-[[methyl(thiolan-3-yl)amino]methyl]-2-oxabicyclo[4.2.0]octan-7-amine is CN(CC1(N)C2CCCOC2C1(C)C)C1CCSC1.
What is the InChIKey of 8,8-dimethyl-7-[[methyl(thiolan-3-yl)amino]methyl]-2-oxabicyclo[4.2.0]octan-7-amine?
The InChIKey is HNVLMKHGMBZQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2OS/c1-14(2)13-12(5-4-7-18-13)15(14,16)10-17(3)11-6-8-19-9-11/h11-13H,4-10,16H2,1-3H3.
What are the key properties of 8,8-dimethyl-7-[[methyl(thiolan-3-yl)amino]methyl]-2-oxabicyclo[4.2.0]octan-7-amine?
8,8-dimethyl-7-[[methyl(thiolan-3-yl)amino]methyl]-2-oxabicyclo[4.2.0]octan-7-amine has a molecular weight of 284.47 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dimethyl-7-[[methyl(thiolan-3-yl)amino]methyl]-2-oxabicyclo[4.2.0]octan-7-amine is sourced from PubChem (CID 114947262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).