12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-3-thione

C13H16N2OS3 — CID 3356561

IUPAC12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-3-thione
SMILESCCC1(C)Cc2c(sc3nc(SC)[nH]c(=S)c23)CO1
InChIInChI=1S/C13H16N2OS3/c1-4-13(2)5-7-8(6-16-13)19-11-9(7)10(17)14-12(15-11)18-3/h4-6H2,1-3H3,(H,14,15,17)
InChIKeyDWGYWSRWBNSTPT-UHFFFAOYSA-N
MW312.49 g/mol
LogP4.32
Rot. Bonds2

About 12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-3-thione

12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-3-thione (PubChem CID 3356561) has the molecular formula C13H16N2OS3 and a molecular weight of 312.49 g/mol. Its IUPAC name is 12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-3-thione.

Molecular Properties

Compound Name12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-3-thione
PubChem CID3356561
Molecular FormulaC13H16N2OS3
Molecular Weight312.49 g/mol
Exact Mass312.04
IUPAC Name12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-3-thione
SMILESCCC1(C)Cc2c(sc3nc(SC)[nH]c(=S)c23)CO1
InChIInChI=1S/C13H16N2OS3/c1-4-13(2)5-7-8(6-16-13)19-11-9(7)10(17)14-12(15-11)18-3/h4-6H2,1-3H3,(H,14,15,17)
InChIKeyDWGYWSRWBNSTPT-UHFFFAOYSA-N
XLogP4.32
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.49
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-3-thione?
The IUPAC name of 12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-3-thione (CID 3356561) is 12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-3-thione.
What is the SMILES notation for 12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-3-thione?
The canonical SMILES for 12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-3-thione is CCC1(C)Cc2c(sc3nc(SC)[nH]c(=S)c23)CO1.
What is the InChIKey of 12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-3-thione?
The InChIKey is DWGYWSRWBNSTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS3/c1-4-13(2)5-7-8(6-16-13)19-11-9(7)10(17)14-12(15-11)18-3/h4-6H2,1-3H3,(H,14,15,17).
What are the key properties of 12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-3-thione?
12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-3-thione has a molecular weight of 312.49 g/mol, XLogP of 4.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-3-thione is sourced from PubChem (CID 3356561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).