(1R,8S)-3-methylsulfanyl-2,4-diazatricyclo[6.5.0.02,6]tridec-3-ene

C12H20N2S — CID 59465315

IUPAC(1R,8S)-3-methylsulfanyl-2,4-diazatricyclo[6.5.0.02,6]tridec-3-ene
SMILESCSC1=NCC2C[C@@H]3CCCCC[C@H]3N12
InChIInChI=1S/C12H20N2S/c1-15-12-13-8-10-7-9-5-3-2-4-6-11(9)14(10)12/h9-11H,2-8H2,1H3/t9-,10?,11+/m0/s1
InChIKeyLPUITBMZPJSXMX-KHUXNXPUSA-N
MW224.37 g/mol
LogP2.74
Rot. Bonds

About (1R,8S)-3-methylsulfanyl-2,4-diazatricyclo[6.5.0.02,6]tridec-3-ene

(1R,8S)-3-methylsulfanyl-2,4-diazatricyclo[6.5.0.02,6]tridec-3-ene (PubChem CID 59465315) has the molecular formula C12H20N2S and a molecular weight of 224.37 g/mol. Its IUPAC name is (1R,8S)-3-methylsulfanyl-2,4-diazatricyclo[6.5.0.02,6]tridec-3-ene.

Molecular Properties

Compound Name(1R,8S)-3-methylsulfanyl-2,4-diazatricyclo[6.5.0.02,6]tridec-3-ene
PubChem CID59465315
Molecular FormulaC12H20N2S
Molecular Weight224.37 g/mol
Exact Mass224.13
IUPAC Name(1R,8S)-3-methylsulfanyl-2,4-diazatricyclo[6.5.0.02,6]tridec-3-ene
SMILESCSC1=NCC2C[C@@H]3CCCCC[C@H]3N12
InChIInChI=1S/C12H20N2S/c1-15-12-13-8-10-7-9-5-3-2-4-6-11(9)14(10)12/h9-11H,2-8H2,1H3/t9-,10?,11+/m0/s1
InChIKeyLPUITBMZPJSXMX-KHUXNXPUSA-N
XLogP2.74
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,8S)-3-methylsulfanyl-2,4-diazatricyclo[6.5.0.02,6]tridec-3-ene?
The IUPAC name of (1R,8S)-3-methylsulfanyl-2,4-diazatricyclo[6.5.0.02,6]tridec-3-ene (CID 59465315) is (1R,8S)-3-methylsulfanyl-2,4-diazatricyclo[6.5.0.02,6]tridec-3-ene.
What is the SMILES notation for (1R,8S)-3-methylsulfanyl-2,4-diazatricyclo[6.5.0.02,6]tridec-3-ene?
The canonical SMILES for (1R,8S)-3-methylsulfanyl-2,4-diazatricyclo[6.5.0.02,6]tridec-3-ene is CSC1=NCC2C[C@@H]3CCCCC[C@H]3N12.
What is the InChIKey of (1R,8S)-3-methylsulfanyl-2,4-diazatricyclo[6.5.0.02,6]tridec-3-ene?
The InChIKey is LPUITBMZPJSXMX-KHUXNXPUSA-N. The full InChI is InChI=1S/C12H20N2S/c1-15-12-13-8-10-7-9-5-3-2-4-6-11(9)14(10)12/h9-11H,2-8H2,1H3/t9-,10?,11+/m0/s1.
What are the key properties of (1R,8S)-3-methylsulfanyl-2,4-diazatricyclo[6.5.0.02,6]tridec-3-ene?
(1R,8S)-3-methylsulfanyl-2,4-diazatricyclo[6.5.0.02,6]tridec-3-ene has a molecular weight of 224.37 g/mol, XLogP of 2.74, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S)-3-methylsulfanyl-2,4-diazatricyclo[6.5.0.02,6]tridec-3-ene is sourced from PubChem (CID 59465315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).