methyl 2-methyl-3-(1-methyltetrazol-5-yl)sulfanylpropanoate

C7H12N4O2S — CID 43400757

IUPACmethyl 2-methyl-3-(1-methyltetrazol-5-yl)sulfanylpropanoate
SMILESCOC(=O)C(C)CSc1nnnn1C
InChIInChI=1S/C7H12N4O2S/c1-5(6(12)13-3)4-14-7-8-9-10-11(7)2/h5H,4H2,1-3H3
InChIKeyRSDYKODIHXQKOF-UHFFFAOYSA-N
MW216.27 g/mol
LogP0.11
Rot. Bonds4

About methyl 2-methyl-3-(1-methyltetrazol-5-yl)sulfanylpropanoate

methyl 2-methyl-3-(1-methyltetrazol-5-yl)sulfanylpropanoate (PubChem CID 43400757) has the molecular formula C7H12N4O2S and a molecular weight of 216.27 g/mol. Its IUPAC name is methyl 2-methyl-3-(1-methyltetrazol-5-yl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-(1-methyltetrazol-5-yl)sulfanylpropanoate
PubChem CID43400757
Molecular FormulaC7H12N4O2S
Molecular Weight216.27 g/mol
Exact Mass216.07
IUPAC Namemethyl 2-methyl-3-(1-methyltetrazol-5-yl)sulfanylpropanoate
SMILESCOC(=O)C(C)CSc1nnnn1C
InChIInChI=1S/C7H12N4O2S/c1-5(6(12)13-3)4-14-7-8-9-10-11(7)2/h5H,4H2,1-3H3
InChIKeyRSDYKODIHXQKOF-UHFFFAOYSA-N
XLogP0.11
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 ≤ 50.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-methyl-3-(1-methyltetrazol-5-yl)sulfanylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-(1-methyltetrazol-5-yl)sulfanylpropanoate?
The IUPAC name of methyl 2-methyl-3-(1-methyltetrazol-5-yl)sulfanylpropanoate (CID 43400757) is methyl 2-methyl-3-(1-methyltetrazol-5-yl)sulfanylpropanoate.
What is the SMILES notation for methyl 2-methyl-3-(1-methyltetrazol-5-yl)sulfanylpropanoate?
The canonical SMILES for methyl 2-methyl-3-(1-methyltetrazol-5-yl)sulfanylpropanoate is COC(=O)C(C)CSc1nnnn1C.
What is the InChIKey of methyl 2-methyl-3-(1-methyltetrazol-5-yl)sulfanylpropanoate?
The InChIKey is RSDYKODIHXQKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O2S/c1-5(6(12)13-3)4-14-7-8-9-10-11(7)2/h5H,4H2,1-3H3.
What are the key properties of methyl 2-methyl-3-(1-methyltetrazol-5-yl)sulfanylpropanoate?
methyl 2-methyl-3-(1-methyltetrazol-5-yl)sulfanylpropanoate has a molecular weight of 216.27 g/mol, XLogP of 0.11, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-(1-methyltetrazol-5-yl)sulfanylpropanoate is sourced from PubChem (CID 43400757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).