methyl (E)-3-[4-(2-methylsulfanylethyl)-5-oxotetrazol-1-yl]prop-2-enoate

C8H12N4O3S — CID 122642255

IUPACmethyl (E)-3-[4-(2-methylsulfanylethyl)-5-oxotetrazol-1-yl]prop-2-enoate
SMILESCOC(=O)/C=C/n1nnn(CCSC)c1=O
InChIInChI=1S/C8H12N4O3S/c1-15-7(13)3-4-11-8(14)12(10-9-11)5-6-16-2/h3-4H,5-6H2,1-2H3/b4-3+
InChIKeyKQEYDKKYYKKWNF-ONEGZZNKSA-N
MW244.28 g/mol
LogP-0.55
Rot. Bonds5

About methyl (E)-3-[4-(2-methylsulfanylethyl)-5-oxotetrazol-1-yl]prop-2-enoate

methyl (E)-3-[4-(2-methylsulfanylethyl)-5-oxotetrazol-1-yl]prop-2-enoate (PubChem CID 122642255) has the molecular formula C8H12N4O3S and a molecular weight of 244.28 g/mol. Its IUPAC name is methyl (E)-3-[4-(2-methylsulfanylethyl)-5-oxotetrazol-1-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-(2-methylsulfanylethyl)-5-oxotetrazol-1-yl]prop-2-enoate
PubChem CID122642255
Molecular FormulaC8H12N4O3S
Molecular Weight244.28 g/mol
Exact Mass244.06
IUPAC Namemethyl (E)-3-[4-(2-methylsulfanylethyl)-5-oxotetrazol-1-yl]prop-2-enoate
SMILESCOC(=O)/C=C/n1nnn(CCSC)c1=O
InChIInChI=1S/C8H12N4O3S/c1-15-7(13)3-4-11-8(14)12(10-9-11)5-6-16-2/h3-4H,5-6H2,1-2H3/b4-3+
InChIKeyKQEYDKKYYKKWNF-ONEGZZNKSA-N
XLogP-0.55
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.28
LogP ≤ 5-0.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-(2-methylsulfanylethyl)-5-oxotetrazol-1-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-(2-methylsulfanylethyl)-5-oxotetrazol-1-yl]prop-2-enoate (CID 122642255) is methyl (E)-3-[4-(2-methylsulfanylethyl)-5-oxotetrazol-1-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-(2-methylsulfanylethyl)-5-oxotetrazol-1-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-(2-methylsulfanylethyl)-5-oxotetrazol-1-yl]prop-2-enoate is COC(=O)/C=C/n1nnn(CCSC)c1=O.
What is the InChIKey of methyl (E)-3-[4-(2-methylsulfanylethyl)-5-oxotetrazol-1-yl]prop-2-enoate?
The InChIKey is KQEYDKKYYKKWNF-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H12N4O3S/c1-15-7(13)3-4-11-8(14)12(10-9-11)5-6-16-2/h3-4H,5-6H2,1-2H3/b4-3+.
What are the key properties of methyl (E)-3-[4-(2-methylsulfanylethyl)-5-oxotetrazol-1-yl]prop-2-enoate?
methyl (E)-3-[4-(2-methylsulfanylethyl)-5-oxotetrazol-1-yl]prop-2-enoate has a molecular weight of 244.28 g/mol, XLogP of -0.55, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-(2-methylsulfanylethyl)-5-oxotetrazol-1-yl]prop-2-enoate is sourced from PubChem (CID 122642255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).