tert-butyl 2-(1-methyltetrazol-5-yl)sulfanylacetate

C8H14N4O2S — CID 8895195

IUPACtert-butyl 2-(1-methyltetrazol-5-yl)sulfanylacetate
SMILESCn1nnnc1SCC(=O)OC(C)(C)C
InChIInChI=1S/C8H14N4O2S/c1-8(2,3)14-6(13)5-15-7-9-10-11-12(7)4/h5H2,1-4H3
InChIKeyUUTQVDQBEXMWJG-UHFFFAOYSA-N
MW230.29 g/mol
LogP0.64
Rot. Bonds3

About tert-butyl 2-(1-methyltetrazol-5-yl)sulfanylacetate

tert-butyl 2-(1-methyltetrazol-5-yl)sulfanylacetate (PubChem CID 8895195) has the molecular formula C8H14N4O2S and a molecular weight of 230.29 g/mol. Its IUPAC name is tert-butyl 2-(1-methyltetrazol-5-yl)sulfanylacetate.

Molecular Properties

Compound Nametert-butyl 2-(1-methyltetrazol-5-yl)sulfanylacetate
PubChem CID8895195
Molecular FormulaC8H14N4O2S
Molecular Weight230.29 g/mol
Exact Mass230.08
IUPAC Nametert-butyl 2-(1-methyltetrazol-5-yl)sulfanylacetate
SMILESCn1nnnc1SCC(=O)OC(C)(C)C
InChIInChI=1S/C8H14N4O2S/c1-8(2,3)14-6(13)5-15-7-9-10-11-12(7)4/h5H2,1-4H3
InChIKeyUUTQVDQBEXMWJG-UHFFFAOYSA-N
XLogP0.64
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1-methyltetrazol-5-yl)sulfanylacetate?
The IUPAC name of tert-butyl 2-(1-methyltetrazol-5-yl)sulfanylacetate (CID 8895195) is tert-butyl 2-(1-methyltetrazol-5-yl)sulfanylacetate.
What is the SMILES notation for tert-butyl 2-(1-methyltetrazol-5-yl)sulfanylacetate?
The canonical SMILES for tert-butyl 2-(1-methyltetrazol-5-yl)sulfanylacetate is Cn1nnnc1SCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(1-methyltetrazol-5-yl)sulfanylacetate?
The InChIKey is UUTQVDQBEXMWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O2S/c1-8(2,3)14-6(13)5-15-7-9-10-11-12(7)4/h5H2,1-4H3.
What are the key properties of tert-butyl 2-(1-methyltetrazol-5-yl)sulfanylacetate?
tert-butyl 2-(1-methyltetrazol-5-yl)sulfanylacetate has a molecular weight of 230.29 g/mol, XLogP of 0.64, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(1-methyltetrazol-5-yl)sulfanylacetate is sourced from PubChem (CID 8895195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).