5-sulfanylidene-13-oxa-4,6,10-triazatricyclo[8.4.0.02,7]tetradec-2(7)-en-3-one

C10H13N3O2S — CID 130434534

IUPAC5-sulfanylidene-13-oxa-4,6,10-triazatricyclo[8.4.0.02,7]tetradec-2(7)-en-3-one
SMILESO=c1[nH]c(=S)[nH]c2c1C1COCCN1CC2
InChIInChI=1S/C10H13N3O2S/c14-9-8-6(11-10(16)12-9)1-2-13-3-4-15-5-7(8)13/h7H,1-5H2,(H2,11,12,14,16)
InChIKeySAYLXMNIJNCRGK-UHFFFAOYSA-N
MW239.30 g/mol
LogP0.36
Rot. Bonds

About 5-sulfanylidene-13-oxa-4,6,10-triazatricyclo[8.4.0.02,7]tetradec-2(7)-en-3-one

5-sulfanylidene-13-oxa-4,6,10-triazatricyclo[8.4.0.02,7]tetradec-2(7)-en-3-one (PubChem CID 130434534) has the molecular formula C10H13N3O2S and a molecular weight of 239.30 g/mol. Its IUPAC name is 5-sulfanylidene-13-oxa-4,6,10-triazatricyclo[8.4.0.02,7]tetradec-2(7)-en-3-one.

Molecular Properties

Compound Name5-sulfanylidene-13-oxa-4,6,10-triazatricyclo[8.4.0.02,7]tetradec-2(7)-en-3-one
PubChem CID130434534
Molecular FormulaC10H13N3O2S
Molecular Weight239.30 g/mol
Exact Mass239.07
IUPAC Name5-sulfanylidene-13-oxa-4,6,10-triazatricyclo[8.4.0.02,7]tetradec-2(7)-en-3-one
SMILESO=c1[nH]c(=S)[nH]c2c1C1COCCN1CC2
InChIInChI=1S/C10H13N3O2S/c14-9-8-6(11-10(16)12-9)1-2-13-3-4-15-5-7(8)13/h7H,1-5H2,(H2,11,12,14,16)
InChIKeySAYLXMNIJNCRGK-UHFFFAOYSA-N
XLogP0.36
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 ≤ 50.36
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 5-sulfanylidene-13-oxa-4,6,10-triazatricyclo[8.4.0.02,7]tetradec-2(7)-en-3-one?
The IUPAC name of 5-sulfanylidene-13-oxa-4,6,10-triazatricyclo[8.4.0.02,7]tetradec-2(7)-en-3-one (CID 130434534) is 5-sulfanylidene-13-oxa-4,6,10-triazatricyclo[8.4.0.02,7]tetradec-2(7)-en-3-one.
What is the SMILES notation for 5-sulfanylidene-13-oxa-4,6,10-triazatricyclo[8.4.0.02,7]tetradec-2(7)-en-3-one?
The canonical SMILES for 5-sulfanylidene-13-oxa-4,6,10-triazatricyclo[8.4.0.02,7]tetradec-2(7)-en-3-one is O=c1[nH]c(=S)[nH]c2c1C1COCCN1CC2.
What is the InChIKey of 5-sulfanylidene-13-oxa-4,6,10-triazatricyclo[8.4.0.02,7]tetradec-2(7)-en-3-one?
The InChIKey is SAYLXMNIJNCRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2S/c14-9-8-6(11-10(16)12-9)1-2-13-3-4-15-5-7(8)13/h7H,1-5H2,(H2,11,12,14,16).
What are the key properties of 5-sulfanylidene-13-oxa-4,6,10-triazatricyclo[8.4.0.02,7]tetradec-2(7)-en-3-one?
5-sulfanylidene-13-oxa-4,6,10-triazatricyclo[8.4.0.02,7]tetradec-2(7)-en-3-one has a molecular weight of 239.30 g/mol, XLogP of 0.36, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-sulfanylidene-13-oxa-4,6,10-triazatricyclo[8.4.0.02,7]tetradec-2(7)-en-3-one is sourced from PubChem (CID 130434534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).