ethyl 3-(1-methyltetrazol-5-yl)sulfanylpropanoate

C7H12N4O2S — CID 15098941

IUPACethyl 3-(1-methyltetrazol-5-yl)sulfanylpropanoate
SMILESCCOC(=O)CCSc1nnnn1C
InChIInChI=1S/C7H12N4O2S/c1-3-13-6(12)4-5-14-7-8-9-10-11(7)2/h3-5H2,1-2H3
InChIKeyOGGZMPAUFIEMFE-UHFFFAOYSA-N
MW216.27 g/mol
LogP0.26
Rot. Bonds5

About ethyl 3-(1-methyltetrazol-5-yl)sulfanylpropanoate

ethyl 3-(1-methyltetrazol-5-yl)sulfanylpropanoate (PubChem CID 15098941) has the molecular formula C7H12N4O2S and a molecular weight of 216.27 g/mol. Its IUPAC name is ethyl 3-(1-methyltetrazol-5-yl)sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 3-(1-methyltetrazol-5-yl)sulfanylpropanoate
PubChem CID15098941
Molecular FormulaC7H12N4O2S
Molecular Weight216.27 g/mol
Exact Mass216.07
IUPAC Nameethyl 3-(1-methyltetrazol-5-yl)sulfanylpropanoate
SMILESCCOC(=O)CCSc1nnnn1C
InChIInChI=1S/C7H12N4O2S/c1-3-13-6(12)4-5-14-7-8-9-10-11(7)2/h3-5H2,1-2H3
InChIKeyOGGZMPAUFIEMFE-UHFFFAOYSA-N
XLogP0.26
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.27
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1-methyltetrazol-5-yl)sulfanylpropanoate?
The IUPAC name of ethyl 3-(1-methyltetrazol-5-yl)sulfanylpropanoate (CID 15098941) is ethyl 3-(1-methyltetrazol-5-yl)sulfanylpropanoate.
What is the SMILES notation for ethyl 3-(1-methyltetrazol-5-yl)sulfanylpropanoate?
The canonical SMILES for ethyl 3-(1-methyltetrazol-5-yl)sulfanylpropanoate is CCOC(=O)CCSc1nnnn1C.
What is the InChIKey of ethyl 3-(1-methyltetrazol-5-yl)sulfanylpropanoate?
The InChIKey is OGGZMPAUFIEMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O2S/c1-3-13-6(12)4-5-14-7-8-9-10-11(7)2/h3-5H2,1-2H3.
What are the key properties of ethyl 3-(1-methyltetrazol-5-yl)sulfanylpropanoate?
ethyl 3-(1-methyltetrazol-5-yl)sulfanylpropanoate has a molecular weight of 216.27 g/mol, XLogP of 0.26, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1-methyltetrazol-5-yl)sulfanylpropanoate is sourced from PubChem (CID 15098941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).