8-(4,4-dimethylthian-3-yl)-8-azabicyclo[3.2.1]octan-3-amine

C14H26N2S — CID 79948155

IUPAC8-(4,4-dimethylthian-3-yl)-8-azabicyclo[3.2.1]octan-3-amine
SMILESCC1(C)CCSCC1N1C2CCC1CC(N)C2
InChIInChI=1S/C14H26N2S/c1-14(2)5-6-17-9-13(14)16-11-3-4-12(16)8-10(15)7-11/h10-13H,3-9,15H2,1-2H3
InChIKeyBYIXYPLGXOYJGE-UHFFFAOYSA-N
MW254.44 g/mol
LogP2.47
Rot. Bonds1

About 8-(4,4-dimethylthian-3-yl)-8-azabicyclo[3.2.1]octan-3-amine

8-(4,4-dimethylthian-3-yl)-8-azabicyclo[3.2.1]octan-3-amine (PubChem CID 79948155) has the molecular formula C14H26N2S and a molecular weight of 254.44 g/mol. Its IUPAC name is 8-(4,4-dimethylthian-3-yl)-8-azabicyclo[3.2.1]octan-3-amine.

Molecular Properties

Compound Name8-(4,4-dimethylthian-3-yl)-8-azabicyclo[3.2.1]octan-3-amine
PubChem CID79948155
Molecular FormulaC14H26N2S
Molecular Weight254.44 g/mol
Exact Mass254.18
IUPAC Name8-(4,4-dimethylthian-3-yl)-8-azabicyclo[3.2.1]octan-3-amine
SMILESCC1(C)CCSCC1N1C2CCC1CC(N)C2
InChIInChI=1S/C14H26N2S/c1-14(2)5-6-17-9-13(14)16-11-3-4-12(16)8-10(15)7-11/h10-13H,3-9,15H2,1-2H3
InChIKeyBYIXYPLGXOYJGE-UHFFFAOYSA-N
XLogP2.47
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.44
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-(4,4-dimethylthian-3-yl)-8-azabicyclo[3.2.1]octan-3-amine?
The IUPAC name of 8-(4,4-dimethylthian-3-yl)-8-azabicyclo[3.2.1]octan-3-amine (CID 79948155) is 8-(4,4-dimethylthian-3-yl)-8-azabicyclo[3.2.1]octan-3-amine.
What is the SMILES notation for 8-(4,4-dimethylthian-3-yl)-8-azabicyclo[3.2.1]octan-3-amine?
The canonical SMILES for 8-(4,4-dimethylthian-3-yl)-8-azabicyclo[3.2.1]octan-3-amine is CC1(C)CCSCC1N1C2CCC1CC(N)C2.
What is the InChIKey of 8-(4,4-dimethylthian-3-yl)-8-azabicyclo[3.2.1]octan-3-amine?
The InChIKey is BYIXYPLGXOYJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2S/c1-14(2)5-6-17-9-13(14)16-11-3-4-12(16)8-10(15)7-11/h10-13H,3-9,15H2,1-2H3.
What are the key properties of 8-(4,4-dimethylthian-3-yl)-8-azabicyclo[3.2.1]octan-3-amine?
8-(4,4-dimethylthian-3-yl)-8-azabicyclo[3.2.1]octan-3-amine has a molecular weight of 254.44 g/mol, XLogP of 2.47, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4,4-dimethylthian-3-yl)-8-azabicyclo[3.2.1]octan-3-amine is sourced from PubChem (CID 79948155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).