4-methylsulfanyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene

C13H17NS — CID 54566060

IUPAC4-methylsulfanyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
SMILESCSc1ccc2c(c1)C1CCNC(C2)C1
InChIInChI=1S/C13H17NS/c1-15-12-3-2-9-6-11-7-10(4-5-14-11)13(9)8-12/h2-3,8,10-11,14H,4-7H2,1H3
InChIKeyZTXBWXVMXXEYBA-UHFFFAOYSA-N
MW219.35 g/mol
LogP2.80
Rot. Bonds1

About 4-methylsulfanyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene

4-methylsulfanyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene (PubChem CID 54566060) has the molecular formula C13H17NS and a molecular weight of 219.35 g/mol. Its IUPAC name is 4-methylsulfanyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene.

Molecular Properties

Compound Name4-methylsulfanyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
PubChem CID54566060
Molecular FormulaC13H17NS
Molecular Weight219.35 g/mol
Exact Mass219.11
IUPAC Name4-methylsulfanyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
SMILESCSc1ccc2c(c1)C1CCNC(C2)C1
InChIInChI=1S/C13H17NS/c1-15-12-3-2-9-6-11-7-10(4-5-14-11)13(9)8-12/h2-3,8,10-11,14H,4-7H2,1H3
InChIKeyZTXBWXVMXXEYBA-UHFFFAOYSA-N
XLogP2.80
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.35
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?
The IUPAC name of 4-methylsulfanyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene (CID 54566060) is 4-methylsulfanyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene.
What is the SMILES notation for 4-methylsulfanyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?
The canonical SMILES for 4-methylsulfanyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene is CSc1ccc2c(c1)C1CCNC(C2)C1.
What is the InChIKey of 4-methylsulfanyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?
The InChIKey is ZTXBWXVMXXEYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NS/c1-15-12-3-2-9-6-11-7-10(4-5-14-11)13(9)8-12/h2-3,8,10-11,14H,4-7H2,1H3.
What are the key properties of 4-methylsulfanyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?
4-methylsulfanyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene has a molecular weight of 219.35 g/mol, XLogP of 2.80, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene is sourced from PubChem (CID 54566060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).