ethyl 2-(3-methyl-6-sulfanylidene-1,2,4,5-tetrazinan-3-yl)acetate

C7H14N4O2S — CID 753006

IUPACethyl 2-(3-methyl-6-sulfanylidene-1,2,4,5-tetrazinan-3-yl)acetate
SMILESCCOC(=O)CC1(C)NNC(=S)NN1
InChIInChI=1S/C7H14N4O2S/c1-3-13-5(12)4-7(2)10-8-6(14)9-11-7/h10-11H,3-4H2,1-2H3,(H2,8,9,14)
InChIKeyZAQNDIWLVBYWHF-UHFFFAOYSA-N
MW218.28 g/mol
LogP-0.86
Rot. Bonds3

About ethyl 2-(3-methyl-6-sulfanylidene-1,2,4,5-tetrazinan-3-yl)acetate

ethyl 2-(3-methyl-6-sulfanylidene-1,2,4,5-tetrazinan-3-yl)acetate (PubChem CID 753006) has the molecular formula C7H14N4O2S and a molecular weight of 218.28 g/mol. Its IUPAC name is ethyl 2-(3-methyl-6-sulfanylidene-1,2,4,5-tetrazinan-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-methyl-6-sulfanylidene-1,2,4,5-tetrazinan-3-yl)acetate
PubChem CID753006
Molecular FormulaC7H14N4O2S
Molecular Weight218.28 g/mol
Exact Mass218.08
IUPAC Nameethyl 2-(3-methyl-6-sulfanylidene-1,2,4,5-tetrazinan-3-yl)acetate
SMILESCCOC(=O)CC1(C)NNC(=S)NN1
InChIInChI=1S/C7H14N4O2S/c1-3-13-5(12)4-7(2)10-8-6(14)9-11-7/h10-11H,3-4H2,1-2H3,(H2,8,9,14)
InChIKeyZAQNDIWLVBYWHF-UHFFFAOYSA-N
XLogP-0.86
TPSA74.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 5-0.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_F(6)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-methyl-6-sulfanylidene-1,2,4,5-tetrazinan-3-yl)acetate?
The IUPAC name of ethyl 2-(3-methyl-6-sulfanylidene-1,2,4,5-tetrazinan-3-yl)acetate (CID 753006) is ethyl 2-(3-methyl-6-sulfanylidene-1,2,4,5-tetrazinan-3-yl)acetate.
What is the SMILES notation for ethyl 2-(3-methyl-6-sulfanylidene-1,2,4,5-tetrazinan-3-yl)acetate?
The canonical SMILES for ethyl 2-(3-methyl-6-sulfanylidene-1,2,4,5-tetrazinan-3-yl)acetate is CCOC(=O)CC1(C)NNC(=S)NN1.
What is the InChIKey of ethyl 2-(3-methyl-6-sulfanylidene-1,2,4,5-tetrazinan-3-yl)acetate?
The InChIKey is ZAQNDIWLVBYWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N4O2S/c1-3-13-5(12)4-7(2)10-8-6(14)9-11-7/h10-11H,3-4H2,1-2H3,(H2,8,9,14).
What are the key properties of ethyl 2-(3-methyl-6-sulfanylidene-1,2,4,5-tetrazinan-3-yl)acetate?
ethyl 2-(3-methyl-6-sulfanylidene-1,2,4,5-tetrazinan-3-yl)acetate has a molecular weight of 218.28 g/mol, XLogP of -0.86, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-methyl-6-sulfanylidene-1,2,4,5-tetrazinan-3-yl)acetate is sourced from PubChem (CID 753006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).