4-chloro-10-(2-methoxyethyl)-6,9-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione

About 4-chloro-10-(2-methoxyethyl)-6,9-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione

4-chloro-10-(2-methoxyethyl)-6,9-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione (PubChem CID 106460642) has the molecular formula C15H19ClN2O2S and a molecular weight of 326.85 g/mol. Its IUPAC name is 4-chloro-10-(2-methoxyethyl)-6,9-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione.

Molecular Properties

Compound Name	4-chloro-10-(2-methoxyethyl)-6,9-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
PubChem CID	106460642
Molecular Formula	C15H19ClN2O2S
Molecular Weight	326.85 g/mol
Exact Mass	326.09
IUPAC Name	4-chloro-10-(2-methoxyethyl)-6,9-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
SMILES	COCCN1C(=S)NC2CC1(C)Oc1c(C)cc(Cl)cc12
InChI	InChI=1S/C15H19ClN2O2S/c1-9-6-10(16)7-11-12-8-15(2,20-13(9)11)18(4-5-19-3)14(21)17-12/h6-7,12H,4-5,8H2,1-3H3,(H,17,21)
InChIKey	HNWBQDIHJDKLRG-UHFFFAOYSA-N
XLogP	3.02
TPSA	33.73 Å²
H-Bond Donors	1
H-Bond Acceptors	3
Rotatable Bonds	3
Heavy Atoms	21
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	326.85
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-chloro-10-(2-methoxyethyl)-6,9-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?

The IUPAC name of 4-chloro-10-(2-methoxyethyl)-6,9-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione (CID 106460642) is 4-chloro-10-(2-methoxyethyl)-6,9-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione.

What is the SMILES notation for 4-chloro-10-(2-methoxyethyl)-6,9-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?

The canonical SMILES for 4-chloro-10-(2-methoxyethyl)-6,9-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione is COCCN1C(=S)NC2CC1(C)Oc1c(C)cc(Cl)cc12.

What is the InChIKey of 4-chloro-10-(2-methoxyethyl)-6,9-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?

The InChIKey is HNWBQDIHJDKLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O2S/c1-9-6-10(16)7-11-12-8-15(2,20-13(9)11)18(4-5-19-3)14(21)17-12/h6-7,12H,4-5,8H2,1-3H3,(H,17,21).

What are the key properties of 4-chloro-10-(2-methoxyethyl)-6,9-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?

4-chloro-10-(2-methoxyethyl)-6,9-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione has a molecular weight of 326.85 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-10-(2-methoxyethyl)-6,9-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione is sourced from PubChem (CID 106460642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).