6-sulfanylidene-12-oxa-1,5,7-triazatricyclo[8.4.0.03,8]tetradec-3(8)-en-4-one

C10H13N3O2S — CID 130434500

IUPAC6-sulfanylidene-12-oxa-1,5,7-triazatricyclo[8.4.0.03,8]tetradec-3(8)-en-4-one
SMILESO=c1[nH]c(=S)[nH]c2c1CN1CCOCC1C2
InChIInChI=1S/C10H13N3O2S/c14-9-7-4-13-1-2-15-5-6(13)3-8(7)11-10(16)12-9/h6H,1-5H2,(H2,11,12,14,16)
InChIKeyFXXBIJYROPJYMC-UHFFFAOYSA-N
MW239.30 g/mol
LogP0.19
Rot. Bonds

About 6-sulfanylidene-12-oxa-1,5,7-triazatricyclo[8.4.0.03,8]tetradec-3(8)-en-4-one

6-sulfanylidene-12-oxa-1,5,7-triazatricyclo[8.4.0.03,8]tetradec-3(8)-en-4-one (PubChem CID 130434500) has the molecular formula C10H13N3O2S and a molecular weight of 239.30 g/mol. Its IUPAC name is 6-sulfanylidene-12-oxa-1,5,7-triazatricyclo[8.4.0.03,8]tetradec-3(8)-en-4-one.

Molecular Properties

Compound Name6-sulfanylidene-12-oxa-1,5,7-triazatricyclo[8.4.0.03,8]tetradec-3(8)-en-4-one
PubChem CID130434500
Molecular FormulaC10H13N3O2S
Molecular Weight239.30 g/mol
Exact Mass239.07
IUPAC Name6-sulfanylidene-12-oxa-1,5,7-triazatricyclo[8.4.0.03,8]tetradec-3(8)-en-4-one
SMILESO=c1[nH]c(=S)[nH]c2c1CN1CCOCC1C2
InChIInChI=1S/C10H13N3O2S/c14-9-7-4-13-1-2-15-5-6(13)3-8(7)11-10(16)12-9/h6H,1-5H2,(H2,11,12,14,16)
InChIKeyFXXBIJYROPJYMC-UHFFFAOYSA-N
XLogP0.19
TPSA61.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 6-sulfanylidene-12-oxa-1,5,7-triazatricyclo[8.4.0.03,8]tetradec-3(8)-en-4-one?
The IUPAC name of 6-sulfanylidene-12-oxa-1,5,7-triazatricyclo[8.4.0.03,8]tetradec-3(8)-en-4-one (CID 130434500) is 6-sulfanylidene-12-oxa-1,5,7-triazatricyclo[8.4.0.03,8]tetradec-3(8)-en-4-one.
What is the SMILES notation for 6-sulfanylidene-12-oxa-1,5,7-triazatricyclo[8.4.0.03,8]tetradec-3(8)-en-4-one?
The canonical SMILES for 6-sulfanylidene-12-oxa-1,5,7-triazatricyclo[8.4.0.03,8]tetradec-3(8)-en-4-one is O=c1[nH]c(=S)[nH]c2c1CN1CCOCC1C2.
What is the InChIKey of 6-sulfanylidene-12-oxa-1,5,7-triazatricyclo[8.4.0.03,8]tetradec-3(8)-en-4-one?
The InChIKey is FXXBIJYROPJYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2S/c14-9-7-4-13-1-2-15-5-6(13)3-8(7)11-10(16)12-9/h6H,1-5H2,(H2,11,12,14,16).
What are the key properties of 6-sulfanylidene-12-oxa-1,5,7-triazatricyclo[8.4.0.03,8]tetradec-3(8)-en-4-one?
6-sulfanylidene-12-oxa-1,5,7-triazatricyclo[8.4.0.03,8]tetradec-3(8)-en-4-one has a molecular weight of 239.30 g/mol, XLogP of 0.19, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-sulfanylidene-12-oxa-1,5,7-triazatricyclo[8.4.0.03,8]tetradec-3(8)-en-4-one is sourced from PubChem (CID 130434500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).