ethyl 2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylacetate

C15H14N4O2S — CID 1260000

IUPACethyl 2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylacetate
SMILESCCOC(=O)CSc1nnnn1-c1cccc2ccccc12
InChIInChI=1S/C15H14N4O2S/c1-2-21-14(20)10-22-15-16-17-18-19(15)13-9-5-7-11-6-3-4-8-12(11)13/h3-9H,2,10H2,1H3
InChIKeyWFSNJEDEIOZDHH-UHFFFAOYSA-N
MW314.37 g/mol
LogP2.47
Rot. Bonds5

About ethyl 2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylacetate

ethyl 2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylacetate (PubChem CID 1260000) has the molecular formula C15H14N4O2S and a molecular weight of 314.37 g/mol. Its IUPAC name is ethyl 2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylacetate
PubChem CID1260000
Molecular FormulaC15H14N4O2S
Molecular Weight314.37 g/mol
Exact Mass314.08
IUPAC Nameethyl 2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylacetate
SMILESCCOC(=O)CSc1nnnn1-c1cccc2ccccc12
InChIInChI=1S/C15H14N4O2S/c1-2-21-14(20)10-22-15-16-17-18-19(15)13-9-5-7-11-6-3-4-8-12(11)13/h3-9H,2,10H2,1H3
InChIKeyWFSNJEDEIOZDHH-UHFFFAOYSA-N
XLogP2.47
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylacetate?
The IUPAC name of ethyl 2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylacetate (CID 1260000) is ethyl 2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylacetate.
What is the SMILES notation for ethyl 2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylacetate?
The canonical SMILES for ethyl 2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylacetate is CCOC(=O)CSc1nnnn1-c1cccc2ccccc12.
What is the InChIKey of ethyl 2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylacetate?
The InChIKey is WFSNJEDEIOZDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2S/c1-2-21-14(20)10-22-15-16-17-18-19(15)13-9-5-7-11-6-3-4-8-12(11)13/h3-9H,2,10H2,1H3.
What are the key properties of ethyl 2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylacetate?
ethyl 2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylacetate has a molecular weight of 314.37 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylacetate is sourced from PubChem (CID 1260000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).