methyl 3-(1-methyltetrazol-5-yl)sulfanylbutanoate

C7H12N4O2S — CID 43536301

IUPACmethyl 3-(1-methyltetrazol-5-yl)sulfanylbutanoate
SMILESCOC(=O)CC(C)Sc1nnnn1C
InChIInChI=1S/C7H12N4O2S/c1-5(4-6(12)13-3)14-7-8-9-10-11(7)2/h5H,4H2,1-3H3
InChIKeyCHUQKMDMRWMBID-UHFFFAOYSA-N
MW216.27 g/mol
LogP0.25
Rot. Bonds4

About methyl 3-(1-methyltetrazol-5-yl)sulfanylbutanoate

methyl 3-(1-methyltetrazol-5-yl)sulfanylbutanoate (PubChem CID 43536301) has the molecular formula C7H12N4O2S and a molecular weight of 216.27 g/mol. Its IUPAC name is methyl 3-(1-methyltetrazol-5-yl)sulfanylbutanoate.

Molecular Properties

Compound Namemethyl 3-(1-methyltetrazol-5-yl)sulfanylbutanoate
PubChem CID43536301
Molecular FormulaC7H12N4O2S
Molecular Weight216.27 g/mol
Exact Mass216.07
IUPAC Namemethyl 3-(1-methyltetrazol-5-yl)sulfanylbutanoate
SMILESCOC(=O)CC(C)Sc1nnnn1C
InChIInChI=1S/C7H12N4O2S/c1-5(4-6(12)13-3)14-7-8-9-10-11(7)2/h5H,4H2,1-3H3
InChIKeyCHUQKMDMRWMBID-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 methyl 3-(1-methyltetrazol-5-yl)sulfanylbutanoate?
The IUPAC name of methyl 3-(1-methyltetrazol-5-yl)sulfanylbutanoate (CID 43536301) is methyl 3-(1-methyltetrazol-5-yl)sulfanylbutanoate.
What is the SMILES notation for methyl 3-(1-methyltetrazol-5-yl)sulfanylbutanoate?
The canonical SMILES for methyl 3-(1-methyltetrazol-5-yl)sulfanylbutanoate is COC(=O)CC(C)Sc1nnnn1C.
What is the InChIKey of methyl 3-(1-methyltetrazol-5-yl)sulfanylbutanoate?
The InChIKey is CHUQKMDMRWMBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O2S/c1-5(4-6(12)13-3)14-7-8-9-10-11(7)2/h5H,4H2,1-3H3.
What are the key properties of methyl 3-(1-methyltetrazol-5-yl)sulfanylbutanoate?
methyl 3-(1-methyltetrazol-5-yl)sulfanylbutanoate 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 methyl 3-(1-methyltetrazol-5-yl)sulfanylbutanoate is sourced from PubChem (CID 43536301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).