methyl 4-(1-methyltetrazol-5-yl)sulfanylbutanoate

C7H12N4O2S — CID 13091621

IUPACmethyl 4-(1-methyltetrazol-5-yl)sulfanylbutanoate
SMILESCOC(=O)CCCSc1nnnn1C
InChIInChI=1S/C7H12N4O2S/c1-11-7(8-9-10-11)14-5-3-4-6(12)13-2/h3-5H2,1-2H3
InChIKeyVNYHWUYDSLKCJT-UHFFFAOYSA-N
MW216.27 g/mol
LogP0.26
Rot. Bonds5

About methyl 4-(1-methyltetrazol-5-yl)sulfanylbutanoate

methyl 4-(1-methyltetrazol-5-yl)sulfanylbutanoate (PubChem CID 13091621) has the molecular formula C7H12N4O2S and a molecular weight of 216.27 g/mol. Its IUPAC name is methyl 4-(1-methyltetrazol-5-yl)sulfanylbutanoate.

Molecular Properties

Compound Namemethyl 4-(1-methyltetrazol-5-yl)sulfanylbutanoate
PubChem CID13091621
Molecular FormulaC7H12N4O2S
Molecular Weight216.27 g/mol
Exact Mass216.07
IUPAC Namemethyl 4-(1-methyltetrazol-5-yl)sulfanylbutanoate
SMILESCOC(=O)CCCSc1nnnn1C
InChIInChI=1S/C7H12N4O2S/c1-11-7(8-9-10-11)14-5-3-4-6(12)13-2/h3-5H2,1-2H3
InChIKeyVNYHWUYDSLKCJT-UHFFFAOYSA-N
XLogP0.26
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.27
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-methyltetrazol-5-yl)sulfanylbutanoate?
The IUPAC name of methyl 4-(1-methyltetrazol-5-yl)sulfanylbutanoate (CID 13091621) is methyl 4-(1-methyltetrazol-5-yl)sulfanylbutanoate.
What is the SMILES notation for methyl 4-(1-methyltetrazol-5-yl)sulfanylbutanoate?
The canonical SMILES for methyl 4-(1-methyltetrazol-5-yl)sulfanylbutanoate is COC(=O)CCCSc1nnnn1C.
What is the InChIKey of methyl 4-(1-methyltetrazol-5-yl)sulfanylbutanoate?
The InChIKey is VNYHWUYDSLKCJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O2S/c1-11-7(8-9-10-11)14-5-3-4-6(12)13-2/h3-5H2,1-2H3.
What are the key properties of methyl 4-(1-methyltetrazol-5-yl)sulfanylbutanoate?
methyl 4-(1-methyltetrazol-5-yl)sulfanylbutanoate has a molecular weight of 216.27 g/mol, XLogP of 0.26, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-methyltetrazol-5-yl)sulfanylbutanoate is sourced from PubChem (CID 13091621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).