11,13-dimethyl-12-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(13),4,10-triene;hydrochloride

C12H17ClN2S — CID 10220746

IUPAC11,13-dimethyl-12-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(13),4,10-triene;hydrochloride
SMILESCc1sc(C)c2c1CCCC1C=NNC21.Cl
InChIInChI=1S/C12H16N2S.ClH/c1-7-10-5-3-4-9-6-13-14-12(9)11(10)8(2)15-7;/h6,9,12,14H,3-5H2,1-2H3;1H
InChIKeyYHVPLGWBEBJRMO-UHFFFAOYSA-N
MW256.80 g/mol
LogP3.37
Rot. Bonds

About 11,13-dimethyl-12-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(13),4,10-triene;hydrochloride

11,13-dimethyl-12-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(13),4,10-triene;hydrochloride (PubChem CID 10220746) has the molecular formula C12H17ClN2S and a molecular weight of 256.80 g/mol. Its IUPAC name is 11,13-dimethyl-12-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(13),4,10-triene;hydrochloride.

Molecular Properties

Compound Name11,13-dimethyl-12-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(13),4,10-triene;hydrochloride
PubChem CID10220746
Molecular FormulaC12H17ClN2S
Molecular Weight256.80 g/mol
Exact Mass256.08
IUPAC Name11,13-dimethyl-12-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(13),4,10-triene;hydrochloride
SMILESCc1sc(C)c2c1CCCC1C=NNC21.Cl
InChIInChI=1S/C12H16N2S.ClH/c1-7-10-5-3-4-9-6-13-14-12(9)11(10)8(2)15-7;/h6,9,12,14H,3-5H2,1-2H3;1H
InChIKeyYHVPLGWBEBJRMO-UHFFFAOYSA-N
XLogP3.37
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.80
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 11,13-dimethyl-12-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(13),4,10-triene;hydrochloride?
The IUPAC name of 11,13-dimethyl-12-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(13),4,10-triene;hydrochloride (CID 10220746) is 11,13-dimethyl-12-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(13),4,10-triene;hydrochloride.
What is the SMILES notation for 11,13-dimethyl-12-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(13),4,10-triene;hydrochloride?
The canonical SMILES for 11,13-dimethyl-12-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(13),4,10-triene;hydrochloride is Cc1sc(C)c2c1CCCC1C=NNC21.Cl.
What is the InChIKey of 11,13-dimethyl-12-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(13),4,10-triene;hydrochloride?
The InChIKey is YHVPLGWBEBJRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2S.ClH/c1-7-10-5-3-4-9-6-13-14-12(9)11(10)8(2)15-7;/h6,9,12,14H,3-5H2,1-2H3;1H.
What are the key properties of 11,13-dimethyl-12-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(13),4,10-triene;hydrochloride?
11,13-dimethyl-12-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(13),4,10-triene;hydrochloride has a molecular weight of 256.80 g/mol, XLogP of 3.37, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11,13-dimethyl-12-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(13),4,10-triene;hydrochloride is sourced from PubChem (CID 10220746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).