propan-2-yl 2-(1-methyltetrazol-5-yl)sulfanylacetate

C7H12N4O2S — CID 3212917

IUPACpropan-2-yl 2-(1-methyltetrazol-5-yl)sulfanylacetate
SMILESCC(C)OC(=O)CSc1nnnn1C
InChIInChI=1S/C7H12N4O2S/c1-5(2)13-6(12)4-14-7-8-9-10-11(7)3/h5H,4H2,1-3H3
InChIKeyUTSWNTLAPFHPCP-UHFFFAOYSA-N
MW216.27 g/mol
LogP0.25
Rot. Bonds4

About propan-2-yl 2-(1-methyltetrazol-5-yl)sulfanylacetate

propan-2-yl 2-(1-methyltetrazol-5-yl)sulfanylacetate (PubChem CID 3212917) has the molecular formula C7H12N4O2S and a molecular weight of 216.27 g/mol. Its IUPAC name is propan-2-yl 2-(1-methyltetrazol-5-yl)sulfanylacetate.

Molecular Properties

Compound Namepropan-2-yl 2-(1-methyltetrazol-5-yl)sulfanylacetate
PubChem CID3212917
Molecular FormulaC7H12N4O2S
Molecular Weight216.27 g/mol
Exact Mass216.07
IUPAC Namepropan-2-yl 2-(1-methyltetrazol-5-yl)sulfanylacetate
SMILESCC(C)OC(=O)CSc1nnnn1C
InChIInChI=1S/C7H12N4O2S/c1-5(2)13-6(12)4-14-7-8-9-10-11(7)3/h5H,4H2,1-3H3
InChIKeyUTSWNTLAPFHPCP-UHFFFAOYSA-N
XLogP0.25
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.27
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(1-methyltetrazol-5-yl)sulfanylacetate?
The IUPAC name of propan-2-yl 2-(1-methyltetrazol-5-yl)sulfanylacetate (CID 3212917) is propan-2-yl 2-(1-methyltetrazol-5-yl)sulfanylacetate.
What is the SMILES notation for propan-2-yl 2-(1-methyltetrazol-5-yl)sulfanylacetate?
The canonical SMILES for propan-2-yl 2-(1-methyltetrazol-5-yl)sulfanylacetate is CC(C)OC(=O)CSc1nnnn1C.
What is the InChIKey of propan-2-yl 2-(1-methyltetrazol-5-yl)sulfanylacetate?
The InChIKey is UTSWNTLAPFHPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O2S/c1-5(2)13-6(12)4-14-7-8-9-10-11(7)3/h5H,4H2,1-3H3.
What are the key properties of propan-2-yl 2-(1-methyltetrazol-5-yl)sulfanylacetate?
propan-2-yl 2-(1-methyltetrazol-5-yl)sulfanylacetate has a molecular weight of 216.27 g/mol, XLogP of 0.25, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(1-methyltetrazol-5-yl)sulfanylacetate is sourced from PubChem (CID 3212917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).