2-[1-[2-(dimethylazaniumyl)ethyl]tetrazol-5-yl]sulfanylacetate

C7H13N5O2S — CID 29070242

IUPAC2-[1-[2-(dimethylazaniumyl)ethyl]tetrazol-5-yl]sulfanylacetate
SMILESC[NH+](C)CCn1nnnc1SCC(=O)[O-]
InChIInChI=1S/C7H13N5O2S/c1-11(2)3-4-12-7(8-9-10-12)15-5-6(13)14/h3-5H2,1-2H3,(H,13,14)
InChIKeyPAQCCECHOBRXRQ-UHFFFAOYSA-N
MW231.28 g/mol
LogP-3.34
Rot. Bonds6

About 2-[1-[2-(dimethylazaniumyl)ethyl]tetrazol-5-yl]sulfanylacetate

2-[1-[2-(dimethylazaniumyl)ethyl]tetrazol-5-yl]sulfanylacetate (PubChem CID 29070242) has the molecular formula C7H13N5O2S and a molecular weight of 231.28 g/mol. Its IUPAC name is 2-[1-[2-(dimethylazaniumyl)ethyl]tetrazol-5-yl]sulfanylacetate.

Molecular Properties

Compound Name2-[1-[2-(dimethylazaniumyl)ethyl]tetrazol-5-yl]sulfanylacetate
PubChem CID29070242
Molecular FormulaC7H13N5O2S
Molecular Weight231.28 g/mol
Exact Mass231.08
IUPAC Name2-[1-[2-(dimethylazaniumyl)ethyl]tetrazol-5-yl]sulfanylacetate
SMILESC[NH+](C)CCn1nnnc1SCC(=O)[O-]
InChIInChI=1S/C7H13N5O2S/c1-11(2)3-4-12-7(8-9-10-12)15-5-6(13)14/h3-5H2,1-2H3,(H,13,14)
InChIKeyPAQCCECHOBRXRQ-UHFFFAOYSA-N
XLogP-3.34
TPSA88.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 5-3.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(dimethylazaniumyl)ethyl]tetrazol-5-yl]sulfanylacetate?
The IUPAC name of 2-[1-[2-(dimethylazaniumyl)ethyl]tetrazol-5-yl]sulfanylacetate (CID 29070242) is 2-[1-[2-(dimethylazaniumyl)ethyl]tetrazol-5-yl]sulfanylacetate.
What is the SMILES notation for 2-[1-[2-(dimethylazaniumyl)ethyl]tetrazol-5-yl]sulfanylacetate?
The canonical SMILES for 2-[1-[2-(dimethylazaniumyl)ethyl]tetrazol-5-yl]sulfanylacetate is C[NH+](C)CCn1nnnc1SCC(=O)[O-].
What is the InChIKey of 2-[1-[2-(dimethylazaniumyl)ethyl]tetrazol-5-yl]sulfanylacetate?
The InChIKey is PAQCCECHOBRXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N5O2S/c1-11(2)3-4-12-7(8-9-10-12)15-5-6(13)14/h3-5H2,1-2H3,(H,13,14).
What are the key properties of 2-[1-[2-(dimethylazaniumyl)ethyl]tetrazol-5-yl]sulfanylacetate?
2-[1-[2-(dimethylazaniumyl)ethyl]tetrazol-5-yl]sulfanylacetate has a molecular weight of 231.28 g/mol, XLogP of -3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(dimethylazaniumyl)ethyl]tetrazol-5-yl]sulfanylacetate is sourced from PubChem (CID 29070242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).