methyl 2-(1-cyclopropyltetrazol-5-yl)sulfanylacetate

C7H10N4O2S — CID 28879841

IUPACmethyl 2-(1-cyclopropyltetrazol-5-yl)sulfanylacetate
SMILESCOC(=O)CSc1nnnn1C1CC1
InChIInChI=1S/C7H10N4O2S/c1-13-6(12)4-14-7-8-9-10-11(7)5-2-3-5/h5H,2-4H2,1H3
InChIKeySHBFUWFPMIOGHT-UHFFFAOYSA-N
MW214.25 g/mol
LogP0.27
Rot. Bonds4

About methyl 2-(1-cyclopropyltetrazol-5-yl)sulfanylacetate

methyl 2-(1-cyclopropyltetrazol-5-yl)sulfanylacetate (PubChem CID 28879841) has the molecular formula C7H10N4O2S and a molecular weight of 214.25 g/mol. Its IUPAC name is methyl 2-(1-cyclopropyltetrazol-5-yl)sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-(1-cyclopropyltetrazol-5-yl)sulfanylacetate
PubChem CID28879841
Molecular FormulaC7H10N4O2S
Molecular Weight214.25 g/mol
Exact Mass214.05
IUPAC Namemethyl 2-(1-cyclopropyltetrazol-5-yl)sulfanylacetate
SMILESCOC(=O)CSc1nnnn1C1CC1
InChIInChI=1S/C7H10N4O2S/c1-13-6(12)4-14-7-8-9-10-11(7)5-2-3-5/h5H,2-4H2,1H3
InChIKeySHBFUWFPMIOGHT-UHFFFAOYSA-N
XLogP0.27
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.25
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-cyclopropyltetrazol-5-yl)sulfanylacetate?
The IUPAC name of methyl 2-(1-cyclopropyltetrazol-5-yl)sulfanylacetate (CID 28879841) is methyl 2-(1-cyclopropyltetrazol-5-yl)sulfanylacetate.
What is the SMILES notation for methyl 2-(1-cyclopropyltetrazol-5-yl)sulfanylacetate?
The canonical SMILES for methyl 2-(1-cyclopropyltetrazol-5-yl)sulfanylacetate is COC(=O)CSc1nnnn1C1CC1.
What is the InChIKey of methyl 2-(1-cyclopropyltetrazol-5-yl)sulfanylacetate?
The InChIKey is SHBFUWFPMIOGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N4O2S/c1-13-6(12)4-14-7-8-9-10-11(7)5-2-3-5/h5H,2-4H2,1H3.
What are the key properties of methyl 2-(1-cyclopropyltetrazol-5-yl)sulfanylacetate?
methyl 2-(1-cyclopropyltetrazol-5-yl)sulfanylacetate has a molecular weight of 214.25 g/mol, XLogP of 0.27, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-cyclopropyltetrazol-5-yl)sulfanylacetate is sourced from PubChem (CID 28879841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).