4,6-dichloro-9-methyl-10-(2-methylpropyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione

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

4,6-dichloro-9-methyl-10-(2-methylpropyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione (PubChem CID 106460569) has the molecular formula C15H18Cl2N2OS and a molecular weight of 345.30 g/mol. Its IUPAC name is 4,6-dichloro-9-methyl-10-(2-methylpropyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione.

Molecular Properties

Compound Name	4,6-dichloro-9-methyl-10-(2-methylpropyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
PubChem CID	106460569
Molecular Formula	C15H18Cl2N2OS
Molecular Weight	345.30 g/mol
Exact Mass	344.05
IUPAC Name	4,6-dichloro-9-methyl-10-(2-methylpropyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
SMILES	CC(C)CN1C(=S)NC2CC1(C)Oc1c(Cl)cc(Cl)cc12
InChI	InChI=1S/C15H18Cl2N2OS/c1-8(2)7-19-14(21)18-12-6-15(19,3)20-13-10(12)4-9(16)5-11(13)17/h4-5,8,12H,6-7H2,1-3H3,(H,18,21)
InChIKey	VRUOXGPBSRLXRH-UHFFFAOYSA-N
XLogP	4.38
TPSA	24.50 Å²
H-Bond Donors	1
H-Bond Acceptors	2
Rotatable Bonds	2
Heavy Atoms	21
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	345.30
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 4,6-dichloro-9-methyl-10-(2-methylpropyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione (CID 106460569) is 4,6-dichloro-9-methyl-10-(2-methylpropyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione.

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

The canonical SMILES for 4,6-dichloro-9-methyl-10-(2-methylpropyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione is CC(C)CN1C(=S)NC2CC1(C)Oc1c(Cl)cc(Cl)cc12.

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

The InChIKey is VRUOXGPBSRLXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl2N2OS/c1-8(2)7-19-14(21)18-12-6-15(19,3)20-13-10(12)4-9(16)5-11(13)17/h4-5,8,12H,6-7H2,1-3H3,(H,18,21).

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

4,6-dichloro-9-methyl-10-(2-methylpropyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione has a molecular weight of 345.30 g/mol, XLogP of 4.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4,6-dichloro-9-methyl-10-(2-methylpropyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione is sourced from PubChem (CID 106460569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).