8-methyl-6-thia-10-azatricyclo[7.4.0.02,7]tridec-3-ene

C12H19NS — CID 59121128

IUPAC8-methyl-6-thia-10-azatricyclo[7.4.0.02,7]tridec-3-ene
SMILESCC1C2NCCCC2C2C=CCSC12
InChIInChI=1S/C12H19NS/c1-8-11-9(4-2-6-13-11)10-5-3-7-14-12(8)10/h3,5,8-13H,2,4,6-7H2,1H3
InChIKeyUVUALBSFPJPJSI-UHFFFAOYSA-N
MW209.36 g/mol
LogP2.29
Rot. Bonds

About 8-methyl-6-thia-10-azatricyclo[7.4.0.02,7]tridec-3-ene

8-methyl-6-thia-10-azatricyclo[7.4.0.02,7]tridec-3-ene (PubChem CID 59121128) has the molecular formula C12H19NS and a molecular weight of 209.36 g/mol. Its IUPAC name is 8-methyl-6-thia-10-azatricyclo[7.4.0.02,7]tridec-3-ene.

Molecular Properties

Compound Name8-methyl-6-thia-10-azatricyclo[7.4.0.02,7]tridec-3-ene
PubChem CID59121128
Molecular FormulaC12H19NS
Molecular Weight209.36 g/mol
Exact Mass209.12
IUPAC Name8-methyl-6-thia-10-azatricyclo[7.4.0.02,7]tridec-3-ene
SMILESCC1C2NCCCC2C2C=CCSC12
InChIInChI=1S/C12H19NS/c1-8-11-9(4-2-6-13-11)10-5-3-7-14-12(8)10/h3,5,8-13H,2,4,6-7H2,1H3
InChIKeyUVUALBSFPJPJSI-UHFFFAOYSA-N
XLogP2.29
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.36
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-6-thia-10-azatricyclo[7.4.0.02,7]tridec-3-ene?
The IUPAC name of 8-methyl-6-thia-10-azatricyclo[7.4.0.02,7]tridec-3-ene (CID 59121128) is 8-methyl-6-thia-10-azatricyclo[7.4.0.02,7]tridec-3-ene.
What is the SMILES notation for 8-methyl-6-thia-10-azatricyclo[7.4.0.02,7]tridec-3-ene?
The canonical SMILES for 8-methyl-6-thia-10-azatricyclo[7.4.0.02,7]tridec-3-ene is CC1C2NCCCC2C2C=CCSC12.
What is the InChIKey of 8-methyl-6-thia-10-azatricyclo[7.4.0.02,7]tridec-3-ene?
The InChIKey is UVUALBSFPJPJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NS/c1-8-11-9(4-2-6-13-11)10-5-3-7-14-12(8)10/h3,5,8-13H,2,4,6-7H2,1H3.
What are the key properties of 8-methyl-6-thia-10-azatricyclo[7.4.0.02,7]tridec-3-ene?
8-methyl-6-thia-10-azatricyclo[7.4.0.02,7]tridec-3-ene has a molecular weight of 209.36 g/mol, XLogP of 2.29, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-6-thia-10-azatricyclo[7.4.0.02,7]tridec-3-ene is sourced from PubChem (CID 59121128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).