1-O-methyl 4-O-[2-(5-sulfanylidene-2H-tetrazol-1-yl)ethyl] (E)-but-2-enedioate

C8H10N4O4S — CID 90453516

IUPAC1-O-methyl 4-O-[2-(5-sulfanylidene-2H-tetrazol-1-yl)ethyl] (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCCn1[nH]nnc1=S
InChIInChI=1S/C8H10N4O4S/c1-15-6(13)2-3-7(14)16-5-4-12-8(17)9-10-11-12/h2-3H,4-5H2,1H3,(H,9,11,17)/b3-2+
InChIKeyYHZWGKNBFPUAPF-NSCUHMNNSA-N
MW258.26 g/mol
LogP-0.39
Rot. Bonds5

About 1-O-methyl 4-O-[2-(5-sulfanylidene-2H-tetrazol-1-yl)ethyl] (E)-but-2-enedioate

1-O-methyl 4-O-[2-(5-sulfanylidene-2H-tetrazol-1-yl)ethyl] (E)-but-2-enedioate (PubChem CID 90453516) has the molecular formula C8H10N4O4S and a molecular weight of 258.26 g/mol. Its IUPAC name is 1-O-methyl 4-O-[2-(5-sulfanylidene-2H-tetrazol-1-yl)ethyl] (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-methyl 4-O-[2-(5-sulfanylidene-2H-tetrazol-1-yl)ethyl] (E)-but-2-enedioate
PubChem CID90453516
Molecular FormulaC8H10N4O4S
Molecular Weight258.26 g/mol
Exact Mass258.04
IUPAC Name1-O-methyl 4-O-[2-(5-sulfanylidene-2H-tetrazol-1-yl)ethyl] (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCCn1[nH]nnc1=S
InChIInChI=1S/C8H10N4O4S/c1-15-6(13)2-3-7(14)16-5-4-12-8(17)9-10-11-12/h2-3H,4-5H2,1H3,(H,9,11,17)/b3-2+
InChIKeyYHZWGKNBFPUAPF-NSCUHMNNSA-N
XLogP-0.39
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.26
LogP ≤ 5-0.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-[2-(5-sulfanylidene-2H-tetrazol-1-yl)ethyl] (E)-but-2-enedioate?
The IUPAC name of 1-O-methyl 4-O-[2-(5-sulfanylidene-2H-tetrazol-1-yl)ethyl] (E)-but-2-enedioate (CID 90453516) is 1-O-methyl 4-O-[2-(5-sulfanylidene-2H-tetrazol-1-yl)ethyl] (E)-but-2-enedioate.
What is the SMILES notation for 1-O-methyl 4-O-[2-(5-sulfanylidene-2H-tetrazol-1-yl)ethyl] (E)-but-2-enedioate?
The canonical SMILES for 1-O-methyl 4-O-[2-(5-sulfanylidene-2H-tetrazol-1-yl)ethyl] (E)-but-2-enedioate is COC(=O)/C=C/C(=O)OCCn1[nH]nnc1=S.
What is the InChIKey of 1-O-methyl 4-O-[2-(5-sulfanylidene-2H-tetrazol-1-yl)ethyl] (E)-but-2-enedioate?
The InChIKey is YHZWGKNBFPUAPF-NSCUHMNNSA-N. The full InChI is InChI=1S/C8H10N4O4S/c1-15-6(13)2-3-7(14)16-5-4-12-8(17)9-10-11-12/h2-3H,4-5H2,1H3,(H,9,11,17)/b3-2+.
What are the key properties of 1-O-methyl 4-O-[2-(5-sulfanylidene-2H-tetrazol-1-yl)ethyl] (E)-but-2-enedioate?
1-O-methyl 4-O-[2-(5-sulfanylidene-2H-tetrazol-1-yl)ethyl] (E)-but-2-enedioate has a molecular weight of 258.26 g/mol, XLogP of -0.39, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-[2-(5-sulfanylidene-2H-tetrazol-1-yl)ethyl] (E)-but-2-enedioate is sourced from PubChem (CID 90453516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).