11,11-dimethyl-4-(2-methylprop-2-enyl)-5-methylsulfanyl-12-oxa-2-thia-4,6-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one

C16H20N2O2S2 — CID 23876552

IUPAC11,11-dimethyl-4-(2-methylprop-2-enyl)-5-methylsulfanyl-12-oxa-2-thia-4,6-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one
SMILESC=C(C)Cn1c(SC)nc2c(=O)c3c(sc21)COC(C)(C)C3
InChIInChI=1S/C16H20N2O2S2/c1-9(2)7-18-14-12(17-15(18)21-5)13(19)10-6-16(3,4)20-8-11(10)22-14/h1,6-8H2,2-5H3
InChIKeyALCZNXDNKBDSDB-UHFFFAOYSA-N
MW336.48 g/mol
LogP3.61
Rot. Bonds3

About 11,11-dimethyl-4-(2-methylprop-2-enyl)-5-methylsulfanyl-12-oxa-2-thia-4,6-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one

11,11-dimethyl-4-(2-methylprop-2-enyl)-5-methylsulfanyl-12-oxa-2-thia-4,6-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one (PubChem CID 23876552) has the molecular formula C16H20N2O2S2 and a molecular weight of 336.48 g/mol. Its IUPAC name is 11,11-dimethyl-4-(2-methylprop-2-enyl)-5-methylsulfanyl-12-oxa-2-thia-4,6-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one.

Molecular Properties

Compound Name11,11-dimethyl-4-(2-methylprop-2-enyl)-5-methylsulfanyl-12-oxa-2-thia-4,6-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one
PubChem CID23876552
Molecular FormulaC16H20N2O2S2
Molecular Weight336.48 g/mol
Exact Mass336.10
IUPAC Name11,11-dimethyl-4-(2-methylprop-2-enyl)-5-methylsulfanyl-12-oxa-2-thia-4,6-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one
SMILESC=C(C)Cn1c(SC)nc2c(=O)c3c(sc21)COC(C)(C)C3
InChIInChI=1S/C16H20N2O2S2/c1-9(2)7-18-14-12(17-15(18)21-5)13(19)10-6-16(3,4)20-8-11(10)22-14/h1,6-8H2,2-5H3
InChIKeyALCZNXDNKBDSDB-UHFFFAOYSA-N
XLogP3.61
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 11,11-dimethyl-4-(2-methylprop-2-enyl)-5-methylsulfanyl-12-oxa-2-thia-4,6-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11,11-dimethyl-4-(2-methylprop-2-enyl)-5-methylsulfanyl-12-oxa-2-thia-4,6-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one?
The IUPAC name of 11,11-dimethyl-4-(2-methylprop-2-enyl)-5-methylsulfanyl-12-oxa-2-thia-4,6-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one (CID 23876552) is 11,11-dimethyl-4-(2-methylprop-2-enyl)-5-methylsulfanyl-12-oxa-2-thia-4,6-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one.
What is the SMILES notation for 11,11-dimethyl-4-(2-methylprop-2-enyl)-5-methylsulfanyl-12-oxa-2-thia-4,6-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one?
The canonical SMILES for 11,11-dimethyl-4-(2-methylprop-2-enyl)-5-methylsulfanyl-12-oxa-2-thia-4,6-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one is C=C(C)Cn1c(SC)nc2c(=O)c3c(sc21)COC(C)(C)C3.
What is the InChIKey of 11,11-dimethyl-4-(2-methylprop-2-enyl)-5-methylsulfanyl-12-oxa-2-thia-4,6-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one?
The InChIKey is ALCZNXDNKBDSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S2/c1-9(2)7-18-14-12(17-15(18)21-5)13(19)10-6-16(3,4)20-8-11(10)22-14/h1,6-8H2,2-5H3.
What are the key properties of 11,11-dimethyl-4-(2-methylprop-2-enyl)-5-methylsulfanyl-12-oxa-2-thia-4,6-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one?
11,11-dimethyl-4-(2-methylprop-2-enyl)-5-methylsulfanyl-12-oxa-2-thia-4,6-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one has a molecular weight of 336.48 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11,11-dimethyl-4-(2-methylprop-2-enyl)-5-methylsulfanyl-12-oxa-2-thia-4,6-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one is sourced from PubChem (CID 23876552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).