7,8-dimethyl-2-thia-5-azabicyclo[4.2.0]oct-1(6)-ene

C8H13NS — CID 59434751

IUPAC7,8-dimethyl-2-thia-5-azabicyclo[4.2.0]oct-1(6)-ene
SMILESCC1C2=C(SCCN2)C1C
InChIInChI=1S/C8H13NS/c1-5-6(2)8-7(5)9-3-4-10-8/h5-6,9H,3-4H2,1-2H3
InChIKeyIATWWQVREPLSCT-UHFFFAOYSA-N
MW155.27 g/mol
LogP1.82
Rot. Bonds

About 7,8-dimethyl-2-thia-5-azabicyclo[4.2.0]oct-1(6)-ene

7,8-dimethyl-2-thia-5-azabicyclo[4.2.0]oct-1(6)-ene (PubChem CID 59434751) has the molecular formula C8H13NS and a molecular weight of 155.27 g/mol. Its IUPAC name is 7,8-dimethyl-2-thia-5-azabicyclo[4.2.0]oct-1(6)-ene.

Molecular Properties

Compound Name7,8-dimethyl-2-thia-5-azabicyclo[4.2.0]oct-1(6)-ene
PubChem CID59434751
Molecular FormulaC8H13NS
Molecular Weight155.27 g/mol
Exact Mass155.08
IUPAC Name7,8-dimethyl-2-thia-5-azabicyclo[4.2.0]oct-1(6)-ene
SMILESCC1C2=C(SCCN2)C1C
InChIInChI=1S/C8H13NS/c1-5-6(2)8-7(5)9-3-4-10-8/h5-6,9H,3-4H2,1-2H3
InChIKeyIATWWQVREPLSCT-UHFFFAOYSA-N
XLogP1.82
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.27
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7,8-dimethyl-2-thia-5-azabicyclo[4.2.0]oct-1(6)-ene?
The IUPAC name of 7,8-dimethyl-2-thia-5-azabicyclo[4.2.0]oct-1(6)-ene (CID 59434751) is 7,8-dimethyl-2-thia-5-azabicyclo[4.2.0]oct-1(6)-ene.
What is the SMILES notation for 7,8-dimethyl-2-thia-5-azabicyclo[4.2.0]oct-1(6)-ene?
The canonical SMILES for 7,8-dimethyl-2-thia-5-azabicyclo[4.2.0]oct-1(6)-ene is CC1C2=C(SCCN2)C1C.
What is the InChIKey of 7,8-dimethyl-2-thia-5-azabicyclo[4.2.0]oct-1(6)-ene?
The InChIKey is IATWWQVREPLSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NS/c1-5-6(2)8-7(5)9-3-4-10-8/h5-6,9H,3-4H2,1-2H3.
What are the key properties of 7,8-dimethyl-2-thia-5-azabicyclo[4.2.0]oct-1(6)-ene?
7,8-dimethyl-2-thia-5-azabicyclo[4.2.0]oct-1(6)-ene has a molecular weight of 155.27 g/mol, XLogP of 1.82, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethyl-2-thia-5-azabicyclo[4.2.0]oct-1(6)-ene is sourced from PubChem (CID 59434751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).