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

C14H12N4O2S — CID 1249414

IUPACmethyl 2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylacetate
SMILESCOC(=O)CSc1nnnn1-c1cccc2ccccc12
InChIInChI=1S/C14H12N4O2S/c1-20-13(19)9-21-14-15-16-17-18(14)12-8-4-6-10-5-2-3-7-11(10)12/h2-8H,9H2,1H3
InChIKeyCGABLYSYPUYDHR-UHFFFAOYSA-N
MW300.34 g/mol
LogP2.08
Rot. Bonds4

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

methyl 2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylacetate (PubChem CID 1249414) has the molecular formula C14H12N4O2S and a molecular weight of 300.34 g/mol. Its IUPAC name is methyl 2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylacetate
PubChem CID1249414
Molecular FormulaC14H12N4O2S
Molecular Weight300.34 g/mol
Exact Mass300.07
IUPAC Namemethyl 2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylacetate
SMILESCOC(=O)CSc1nnnn1-c1cccc2ccccc12
InChIInChI=1S/C14H12N4O2S/c1-20-13(19)9-21-14-15-16-17-18(14)12-8-4-6-10-5-2-3-7-11(10)12/h2-8H,9H2,1H3
InChIKeyCGABLYSYPUYDHR-UHFFFAOYSA-N
XLogP2.08
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylacetate?
The IUPAC name of methyl 2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylacetate (CID 1249414) is methyl 2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylacetate.
What is the SMILES notation for methyl 2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylacetate?
The canonical SMILES for methyl 2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylacetate is COC(=O)CSc1nnnn1-c1cccc2ccccc12.
What is the InChIKey of methyl 2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylacetate?
The InChIKey is CGABLYSYPUYDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2S/c1-20-13(19)9-21-14-15-16-17-18(14)12-8-4-6-10-5-2-3-7-11(10)12/h2-8H,9H2,1H3.
What are the key properties of methyl 2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylacetate?
methyl 2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylacetate has a molecular weight of 300.34 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylacetate is sourced from PubChem (CID 1249414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).