5,13-bis(sulfanylidene)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione

C9H6N4O3S2 — CID 2332846

IUPAC5,13-bis(sulfanylidene)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione
SMILESO=c1[nH]c(=S)[nH]c2c1Cc1c([nH]c(=S)[nH]c1=O)O2
InChIInChI=1S/C9H6N4O3S2/c14-4-2-1-3-5(15)11-9(18)13-7(3)16-6(2)12-8(17)10-4/h1H2,(H2,10,12,14,17)(H2,11,13,15,18)
InChIKeyTWOXWOYTBFKSSM-UHFFFAOYSA-N
MW282.31 g/mol
LogP0.87
Rot. Bonds

About 5,13-bis(sulfanylidene)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione

5,13-bis(sulfanylidene)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione (PubChem CID 2332846) has the molecular formula C9H6N4O3S2 and a molecular weight of 282.31 g/mol. Its IUPAC name is 5,13-bis(sulfanylidene)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione.

Molecular Properties

Compound Name5,13-bis(sulfanylidene)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione
PubChem CID2332846
Molecular FormulaC9H6N4O3S2
Molecular Weight282.31 g/mol
Exact Mass281.99
IUPAC Name5,13-bis(sulfanylidene)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione
SMILESO=c1[nH]c(=S)[nH]c2c1Cc1c([nH]c(=S)[nH]c1=O)O2
InChIInChI=1S/C9H6N4O3S2/c14-4-2-1-3-5(15)11-9(18)13-7(3)16-6(2)12-8(17)10-4/h1H2,(H2,10,12,14,17)(H2,11,13,15,18)
InChIKeyTWOXWOYTBFKSSM-UHFFFAOYSA-N
XLogP0.87
TPSA106.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 50.87
H-Bond Donors ≤ 54
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 5,13-bis(sulfanylidene)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione?
The IUPAC name of 5,13-bis(sulfanylidene)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione (CID 2332846) is 5,13-bis(sulfanylidene)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione.
What is the SMILES notation for 5,13-bis(sulfanylidene)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione?
The canonical SMILES for 5,13-bis(sulfanylidene)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione is O=c1[nH]c(=S)[nH]c2c1Cc1c([nH]c(=S)[nH]c1=O)O2.
What is the InChIKey of 5,13-bis(sulfanylidene)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione?
The InChIKey is TWOXWOYTBFKSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N4O3S2/c14-4-2-1-3-5(15)11-9(18)13-7(3)16-6(2)12-8(17)10-4/h1H2,(H2,10,12,14,17)(H2,11,13,15,18).
What are the key properties of 5,13-bis(sulfanylidene)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione?
5,13-bis(sulfanylidene)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione has a molecular weight of 282.31 g/mol, XLogP of 0.87, 0 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,13-bis(sulfanylidene)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione is sourced from PubChem (CID 2332846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).